From ba79a21a394afd2cd2fc9d6d71bdedd48ba9fe75 Mon Sep 17 00:00:00 2001
From: Edward Linscott <edwardlinscott@gmail.com>
Date: Mon, 9 Oct 2023 10:30:12 +0200
Subject: [PATCH] Updating convergence machinery (#205)

This PR updates the machinery behind convergence calculations to make them much more flexible and much less dependent on what has been implemented inside of `koopmans`.

Users can now perform arbitrary convergence tests by defining their own `ConvergenceVariable`s and/or defining an `observable` function that tells `koopmans` how to extract the observable from the subworkflow. The custom `ConvergenceWorkflow` can easily be generated using the new `ConvergenceWorkflowFactory`.

For example, see the new `custom_convergence.py` script in Tutorial 4.
---
 CITATION.cff                                  |     2 +-
 .../keywords/convergence_keywords.html        |    26 +
 docs/_static/keywords/generate_keywords.py    |     6 +-
 docs/_static/keywords/workflow_keywords.html  |    32 +-
 docs/input_file.rst                           |     9 +
 docs/input_file/convergence_keywords.rst      |    15 +
 docs/tutorials/tutorial_4.rst                 |    62 +-
 pyproject.toml                                |     2 +-
 src/koopmans/cell.py                          |    15 +-
 src/koopmans/io/_json.py                      |     2 -
 src/koopmans/io/_kwf.py                       |    21 +
 src/koopmans/settings/__init__.py             |     1 +
 src/koopmans/settings/_convergence.py         |    36 +
 src/koopmans/settings/_workflow.py            |    16 +-
 src/koopmans/utils/_io.py                     |     2 +-
 src/koopmans/workflows/__init__.py            |     5 +-
 src/koopmans/workflows/_convergence.py        |   363 +-
 src/koopmans/workflows/_workflow.py           |    21 +-
 ...ecutwfc_20d0-celldm1_18d9-dft_nspin1.json} |   429 +-
 ...0d0-celldm1_18d9-dft_nspin1_metadata.json} |     0
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 ...0d0-celldm1_18d9-dft_nspin2_metadata.json} |     0
 ...-ecutwfc_20d0-celldm1_19d9-dft_nspin1.json |   799 +
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 ...ecutwfc_20d0-celldm1_19d9-dft_nspin2.json} |   253 +-
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 ...ecutwfc_30d0-celldm1_19d9-dft_nspin1.json} |   485 +-
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 ...ecutwfc_30d0-celldm1_19d9-dft_nspin2.json} |   253 +-
 ...fc_30d0-celldm1_19d9-dft_nspin2_dummy.json |   400 +
 ...lldm1_19d9-dft_nspin2_dummy_metadata.json} |     0
 ...0d0-celldm1_19d9-dft_nspin2_metadata.json} |     0
 ...ecutwfc_30d0-celldm1_20d9-dft_nspin1.json} |   503 +-
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 ...ecutwfc_30d0-celldm1_20d9-dft_nspin2.json} |   253 +-
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 ...lldm1_20d9-dft_nspin2_dummy_metadata.json} |     0
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 ...ecutwfc_40d0-celldm1_19d9-dft_nspin2.json} |   255 +-
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 ...lldm1_20d9-dft_nspin2_dummy_metadata.json} |     0
 ...0d0-celldm1_20d9-dft_nspin2_metadata.json} |     0
 tests/benchmarks/test_dftph_tio20-eps.json    |    10 +-
 tests/benchmarks/test_dftph_tio20-scf.json    |     4 +-
 tests/benchmarks/test_run_convergence_ml.json |  2800 +-
 tests/benchmarks/test_run_trajectory_ml.json  |   480 +-
 ...glepoint_gaas_wan2odd0-final-ki_final.json | 99332 ++++++++--------
 ...nglepoint_gaas_wan2odd0-init-dft_init.json | 49682 ++++----
 ...lepoint_gaas_wan2odd0-postproc-emp-ki.json |  5364 +-
 ...lepoint_gaas_wan2odd0-postproc-occ-ki.json |  7346 +-
 ...an2odd0-postproc-wannier-block_1-wann.json |   166 +-
 ...an2odd0-postproc-wannier-block_2-wann.json |  2784 +-
 ...an2odd0-postproc-wannier-block_3-wann.json |   894 +-
 ...ll_dscf0-ki-calc_alpha-iteration_1-ki.json |     4 +-
 ...c_alpha-iteration_1-orbital_4-dft_n-1.json |     4 +-
 ...c_alpha-iteration_1-orbital_5-dft_n+1.json |     4 +-
 ...a-iteration_1-orbital_5-dft_n+1_dummy.json |     4 +-
 ..._alpha-iteration_1-orbital_5-pz_print.json |     4 +-
 ...0-ki-calc_alpha-iteration_2-ki_nspin1.json |     4 +-
 ...alc_alpha-iteration_2-ki_nspin1_dummy.json |     4 +-
 ...0-ki-calc_alpha-iteration_2-ki_nspin2.json |     4 +-
 ...alc_alpha-iteration_2-ki_nspin2_dummy.json |     4 +-
 ...c_alpha-iteration_2-orbital_5-dft_n+1.json |     4 +-
 ...a-iteration_2-orbital_5-dft_n+1_dummy.json |     4 +-
 ..._alpha-iteration_2-orbital_5-pz_print.json |     4 +-
 ...point_h2o_all_dscf0-ki-final-ki_final.json |     4 +-
 ...h2o_all_dscf0-ki-init-dft_init_nspin1.json |     4 +-
 ...h2o_all_dscf0-ki-init-dft_init_nspin2.json |     4 +-
 ...l_dscf0-ki-init-dft_init_nspin2_dummy.json |     4 +-
 ...o_all_dscf0-ki-init-pz_innerloop_init.json |     4 +-
 ...scf0-kipz-calc_alpha-iteration_1-kipz.json |     4 +-
 ..._alpha-iteration_1-orbital_4-kipz_n-1.json |     4 +-
 ...a-iteration_1-orbital_5-dft_n+1_dummy.json |     4 +-
 ..._alpha-iteration_1-orbital_5-kipz_n+1.json |     4 +-
 ...lpha-iteration_1-orbital_5-kipz_print.json |     4 +-
 ...pz-calc_alpha-iteration_2-kipz_nspin1.json |     4 +-
 ...c_alpha-iteration_2-kipz_nspin1_dummy.json |     4 +-
 ...pz-calc_alpha-iteration_2-kipz_nspin2.json |     4 +-
 ...c_alpha-iteration_2-kipz_nspin2_dummy.json |     4 +-
 ..._alpha-iteration_2-orbital_4-kipz_n-1.json |     4 +-
 ..._alpha-iteration_2-orbital_5-kipz_n+1.json |     4 +-
 ...lpha-iteration_2-orbital_5-kipz_print.json |     4 +-
 ...t_h2o_all_dscf0-kipz-final-kipz_final.json |     4 +-
 ...h2o_all_dscf0-pkipz-final-pkipz_final.json |     4 +-
 ...glepoint_h2o_ki_dscf_e0-calc_alpha-ki.json |     4 +-
 ..._dscf_e0-calc_alpha-orbital_4-dft_n-1.json |     4 +-
 ..._dscf_e0-calc_alpha-orbital_5-dft_n+1.json |     4 +-
 ...e0-calc_alpha-orbital_5-dft_n+1_dummy.json |     4 +-
 ...dscf_e0-calc_alpha-orbital_5-pz_print.json |     4 +-
 ...lepoint_h2o_ki_dscf_e0-final-ki_final.json |     4 +-
 ...t_h2o_ki_dscf_e0-init-dft_init_nspin1.json |     4 +-
 ...t_h2o_ki_dscf_e0-init-dft_init_nspin2.json |     4 +-
 ...ki_dscf_e0-init-dft_init_nspin2_dummy.json |     4 +-
 ...h2o_ki_dscf_e0-init-pz_innerloop_init.json |     4 +-
 ...lepoint_ozone_ki_dfpt0-hamiltonian-kc.json |    12 +-
 ...point_ozone_ki_dfpt0-init-kc_metadata.json |     2 +-
 ...nglepoint_ozone_ki_dfpt0-screening-kc.json |    12 +-
 ...inglepoint_si_ki_dfpt0-hamiltonian-kc.json |    38 +-
 ...nglepoint_si_ki_dfpt0-postproc-emp-ki.json |  3064 +-
 ...nglepoint_si_ki_dfpt0-postproc-occ-ki.json |  1516 +-
 ...i_dfpt0-postproc-wannier-block_1-wann.json |   540 +-
 ...i_dfpt0-postproc-wannier-block_2-wann.json |   582 +-
 ..._singlepoint_si_ki_dfpt0-screening-kc.json |    24 +-
 ...oint_si_ki_dfpt0-wannier-block_1-wann.json |     4 +-
 ...oint_si_ki_dfpt0-wannier-block_2-wann.json |  1392 +-
 ...point_si_ki_dfpt0-wannier-kc_metadata.json |     2 +-
 ...lepoint_si_ki_dfpt_ex0-hamiltonian-kc.json |    38 +-
 ...epoint_si_ki_dfpt_ex0-postproc-emp-ki.json |  3064 +-
 ...epoint_si_ki_dfpt_ex0-postproc-occ-ki.json |  1516 +-
 ...fpt_ex0-postproc-wannier-block_1-wann.json |   540 +-
 ...fpt_ex0-postproc-wannier-block_2-wann.json |   582 +-
 ...nglepoint_si_ki_dfpt_ex0-screening-kc.json |    24 +-
 ...t_si_ki_dfpt_ex0-wannier-block_1-wann.json |     4 +-
 ...t_si_ki_dfpt_ex0-wannier-block_2-wann.json |  1392 +-
 ...nt_si_ki_dfpt_ex0-wannier-kc_metadata.json |     2 +-
 ...glepoint_si_ki_dscf_Fa0-calc_alpha-ki.json | 33038 ++---
 ...scf_Fa0-calc_alpha-orbital_32-dft_n-1.json |  8340 +-
 ...scf_Fa0-calc_alpha-orbital_33-dft_n+1.json |  8732 +-
 ...cf_Fa0-calc_alpha-orbital_33-pz_print.json | 32960 ++---
 ...lepoint_si_ki_dscf_Fa0-final-ki_final.json | 33346 +++---
 ...glepoint_si_ki_dscf_Fa0-init-dft_init.json | 16398 +--
 ...ki_dscf_Fa0-init-wannier-block_1-wann.json |     2 +-
 ...ki_dscf_Fa0-init-wannier-block_2-wann.json |    14 +-
 ...epoint_si_ki_dscf_Fa0-postproc-emp-ki.json |  8894 +-
 ...epoint_si_ki_dscf_Fa0-postproc-occ-ki.json |  2950 +-
 ..._si_ki_dscf_Fa0-postproc-pdos-projwfc.json |     4 +-
 ...scf_Fa0-postproc-wannier-block_1-wann.json |   188 +-
 ...scf_Fa0-postproc-wannier-block_2-wann.json |   316 +-
 ...glepoint_si_ki_dscf_Tr0-calc_alpha-ki.json | 33450 +++---
 ...-calc_alpha-spin_1-orbital_32-dft_n-1.json |  8336 +-
 ...-calc_alpha-spin_1-orbital_33-dft_n+1.json |  8686 +-
 ...calc_alpha-spin_1-orbital_33-pz_print.json | 33246 +++---
 ...-calc_alpha-spin_2-orbital_32-dft_n-1.json |  8332 +-
 ...-calc_alpha-spin_2-orbital_33-dft_n+1.json |  8680 +-
 ...calc_alpha-spin_2-orbital_33-pz_print.json | 33246 +++---
 ...lepoint_si_ki_dscf_Tr0-final-ki_final.json | 33712 +++---
 ...glepoint_si_ki_dscf_Tr0-init-dft_init.json | 16402 +--
 ...0-init-wannier-spin_down_block_2-wann.json |    32 +-
 ...Tr0-init-wannier-spin_up_block_2-wann.json |    32 +-
 ...t_si_ki_dscf_Tr0-postproc-emp_down-ki.json | 14164 +--
 ...int_si_ki_dscf_Tr0-postproc-emp_up-ki.json | 14316 +--
 ...t_si_ki_dscf_Tr0-postproc-occ_down-ki.json |  1436 +-
 ..._si_ki_dscf_Tr0-postproc-pdos-projwfc.json |     8 +-
 ...stproc-wannier-spin_down_block_1-wann.json |   146 +-
 ...stproc-wannier-spin_down_block_2-wann.json |   820 +-
 ...postproc-wannier-spin_up_block_1-wann.json |    90 +-
 ...postproc-wannier-spin_up_block_2-wann.json |   794 +-
 .../test_wannierize_tio20-pdos-projwfc.json   | 12216 +-
 .../test_wannierize_tio20-wannier-bands.json  |     4 +-
 ...wannierize_tio20-wannier-block_4-wann.json |    24 +-
 ...wannierize_tio20-wannier-block_5-wann.json |  3876 +-
 .../test_wannierize_tio20-wannier-nscf.json   |     4 +-
 .../test_wannierize_tio20-wannier-scf.json    |     4 +-
 ...tutorial_2-2x2x2-wannier-block_2-wann.json |    30 +-
 ...tutorial_2-4x4x4-wannier-block_1-wann.json |   322 +-
 ...tutorial_2-4x4x4-wannier-block_2-wann.json |   108 +-
 ...tutorial_2-8x8x8-wannier-block_1-wann.json |   724 +-
 ...tutorial_2-8x8x8-wannier-block_2-wann.json |  1322 +-
 .../tutorials-tutorial_2-calc_alpha-ki.json   | 32772 ++---
 ...orial_2-calc_alpha-orbital_32-dft_n-1.json |  8310 +-
 ...orial_2-calc_alpha-orbital_33-dft_n+1.json |  8558 +-
 ...rial_2-calc_alpha-orbital_33-pz_print.json | 32772 ++---
 .../tutorials-tutorial_2-final-ki_final.json  | 33024 ++---
 .../tutorials-tutorial_2-init-dft_init.json   | 16406 +--
 .../tutorials-tutorial_2-postproc-emp-ki.json |  3724 +-
 .../tutorials-tutorial_2-postproc-occ-ki.json |  4004 +-
 ...orial_2-postproc-wannier-block_1-wann.json |   938 +-
 ...orial_2-postproc-wannier-block_2-wann.json |  1248 +-
 ...orials-tutorial_3-dfpt-hamiltonian-kc.json |  4052 +-
 ...-tutorial_3-dfpt-wannier-block_2-wann.json |     2 +-
 ...-tutorial_3-dfpt-wannier-block_3-wann.json |     6 +-
 ...-tutorial_3-dfpt-wannier-block_4-wann.json | 14284 +--
 ...-tutorial_3-dfpt-wannier-block_5-wann.json |  1776 +-
 ...s-tutorial_3-dfpt-wannier-kc_metadata.json |     2 +-
 ...rials-tutorial_3-wannier-block_3-wann.json |    10 +-
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 ...rial_4-ecutwfc_40d0-celldm1_14d3-dft.json} |   279 +-
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 ...orial_4-ecutwfc_40d0-celldm1_15d3-dft.json |   529 +
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 ...orial_4-ecutwfc_50d0-celldm1_12d3-dft.json |   577 +
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 ...orial_4-ecutwfc_50d0-celldm1_14d3-dft.json |   535 +
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 ...orial_4-ecutwfc_50d0-celldm1_15d3-dft.json |   535 +
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 ...rial_4-ecutwfc_60d0-celldm1_11d3-dft.json} |   297 +-
 ...cutwfc_60d0-celldm1_11d3-dft_metadata.json |     1 +
 ...rial_4-ecutwfc_60d0-celldm1_12d3-dft.json} |   289 +-
 ...cutwfc_60d0-celldm1_12d3-dft_metadata.json |     1 +
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 ...orial_4-ecutwfc_60d0-celldm1_14d3-dft.json |   541 +
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 ...rial_4-ecutwfc_60d0-celldm1_15d3-dft.json} |   301 +-
 ...cutwfc_60d0-celldm1_15d3-dft_metadata.json |     1 +
 ...ials-tutorial_4-nrb_101010-dft_nspin1.json |   420 +
 ...rial_4-nrb_101010-dft_nspin1_metadata.json |     1 +
 ...ials-tutorial_4-nrb_101010-dft_nspin2.json |   359 +
 ...utorial_4-nrb_101010-dft_nspin2_dummy.json |   337 +
 ...-nrb_101010-dft_nspin2_dummy_metadata.json |     1 +
 ...rial_4-nrb_101010-dft_nspin2_metadata.json |     1 +
 ...ials-tutorial_4-nrb_121212-dft_nspin1.json |   420 +
 ...rial_4-nrb_121212-dft_nspin1_metadata.json |     1 +
 ...ials-tutorial_4-nrb_121212-dft_nspin2.json |   371 +
 ...utorial_4-nrb_121212-dft_nspin2_dummy.json |   337 +
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 ..._8-calc_alpha-orbital_5-dft_n+1_dummy.json |     4 +-
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 ..._8-calc_alpha-orbital_6-dft_n+1_dummy.json |     4 +-
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 ...-tutorial_5b-snapshot_9-calc_alpha-ki.json |   326 +-
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 ...apshot_9-calc_alpha-orbital_2-dft_n-1.json |   184 +-
 ...apshot_9-calc_alpha-orbital_3-dft_n-1.json |   204 +-
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 ..._9-calc_alpha-orbital_5-dft_n+1_dummy.json |     4 +-
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 ..._9-calc_alpha-orbital_6-dft_n+1_dummy.json |     4 +-
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 ...tutorial_5b-snapshot_9-final-ki_final.json |   350 +-
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 ...-snapshot_9-init-wannier-block_1-wann.json |     8 +-
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 tests/workflows/test_convergence.py           |    10 +-
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 tutorials/tutorial_4/custom_convergence.py    |    42 +
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 885 files changed, 540356 insertions(+), 523049 deletions(-)
 create mode 100644 docs/_static/keywords/convergence_keywords.html
 create mode 100644 docs/input_file/convergence_keywords.rst
 create mode 100644 src/koopmans/settings/_convergence.py
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin1.json} (53%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1_metadata.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin1_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2.json} (58%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_dummy.json} (63%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy_metadata.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_dummy_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_metadata.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_metadata.json} (100%)
 create mode 100644 tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin1.json
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1_metadata.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin1_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2.json} (58%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_dummy.json} (62%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy_metadata.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_dummy_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_metadata.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin1.json} (53%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1_metadata.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin1_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2.json} (58%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_dummy.json} (62%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy_metadata.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_dummy_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_metadata.json => test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin1.json} (52%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1_metadata.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin1_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2.json} (58%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_dummy.json} (62%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy_metadata.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_dummy_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_metadata.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin1.json} (52%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1_metadata.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin1_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2.json} (57%)
 create mode 100644 tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_dummy.json
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy_metadata.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_dummy_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_metadata.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin1.json} (50%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1_metadata.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin1_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2.json} (57%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_dummy.json} (62%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy_metadata.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_dummy_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_metadata.json => test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin1.json} (52%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1_metadata.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin1_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2.json} (58%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_dummy.json} (63%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy_metadata.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_dummy_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_metadata.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin1.json} (53%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1_metadata.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin1_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2.json} (57%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_dummy.json} (62%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy_metadata.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_dummy_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_metadata.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin1.json} (52%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1_metadata.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin1_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2.json} (57%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_dummy.json} (62%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy_metadata.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_dummy_metadata.json} (100%)
 rename tests/benchmarks/{test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_metadata.json => test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_metadata.json} (100%)
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json => tutorials-tutorial_4-ecutwfc_20d0-celldm1_11d3-dft.json} (54%)
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft_metadata.json => tutorials-tutorial_4-ecutwfc_20d0-celldm1_11d3-dft_metadata.json} (100%)
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json => tutorials-tutorial_4-ecutwfc_20d0-celldm1_12d3-dft.json} (54%)
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 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json => tutorials-tutorial_4-ecutwfc_20d0-celldm1_14d3-dft.json} (54%)
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft_metadata.json => tutorials-tutorial_4-ecutwfc_20d0-celldm1_14d3-dft_metadata.json} (100%)
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json => tutorials-tutorial_4-ecutwfc_20d0-celldm1_15d3-dft.json} (55%)
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 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json => tutorials-tutorial_4-ecutwfc_30d0-celldm1_12d3-dft.json} (54%)
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 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json => tutorials-tutorial_4-ecutwfc_30d0-celldm1_15d3-dft.json} (54%)
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 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft_metadata.json => tutorials-tutorial_4-ecutwfc_40d0-celldm1_12d3-dft_metadata.json} (100%)
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json => tutorials-tutorial_4-ecutwfc_40d0-celldm1_13d3-dft.json} (54%)
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 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json => tutorials-tutorial_4-ecutwfc_40d0-celldm1_14d3-dft.json} (55%)
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 create mode 100644 tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_12d3-dft.json
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft_metadata.json => tutorials-tutorial_4-ecutwfc_50d0-celldm1_12d3-dft_metadata.json} (100%)
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json => tutorials-tutorial_4-ecutwfc_50d0-celldm1_13d3-dft.json} (54%)
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft_metadata.json => tutorials-tutorial_4-ecutwfc_50d0-celldm1_13d3-dft_metadata.json} (100%)
 create mode 100644 tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_14d3-dft.json
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft_metadata.json => tutorials-tutorial_4-ecutwfc_50d0-celldm1_14d3-dft_metadata.json} (100%)
 create mode 100644 tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_15d3-dft.json
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft_metadata.json => tutorials-tutorial_4-ecutwfc_50d0-celldm1_15d3-dft_metadata.json} (100%)
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json => tutorials-tutorial_4-ecutwfc_60d0-celldm1_11d3-dft.json} (54%)
 create mode 100644 tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_11d3-dft_metadata.json
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json => tutorials-tutorial_4-ecutwfc_60d0-celldm1_12d3-dft.json} (55%)
 create mode 100644 tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_12d3-dft_metadata.json
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json => tutorials-tutorial_4-ecutwfc_60d0-celldm1_13d3-dft.json} (54%)
 create mode 100644 tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_13d3-dft_metadata.json
 create mode 100644 tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_14d3-dft.json
 create mode 100644 tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_14d3-dft_metadata.json
 rename tests/benchmarks/{tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json => tutorials-tutorial_4-ecutwfc_60d0-celldm1_15d3-dft.json} (54%)
 create mode 100644 tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_15d3-dft_metadata.json
 create mode 100644 tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin1.json
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 delete mode 100644 tutorials/tutorial_4/h2o_conv.out

diff --git a/CITATION.cff b/CITATION.cff
index 2764087a2..8c3d01717 100644
--- a/CITATION.cff
+++ b/CITATION.cff
@@ -70,4 +70,4 @@ preferred-citation:
 repository-code: https://github.com/epfl-theos/koopmans/
 title: koopmans
 type: software
-version: 1.0.0
+version: 1.0.1
diff --git a/docs/_static/keywords/convergence_keywords.html b/docs/_static/keywords/convergence_keywords.html
new file mode 100644
index 000000000..f2f085879
--- /dev/null
+++ b/docs/_static/keywords/convergence_keywords.html
@@ -0,0 +1,26 @@
+<table id="convTable" style="width:100%; text-align:left">
+   <tr>
+      <th>Keyword</th>
+      <th>Description</th>
+      <th>Type</th>
+      <th>Default</th>
+   </tr>
+   <tr>
+      <td><code>observable</code></td>
+      <td>System observable of interest which we converge</td>
+      <td><code>str</code></td>
+      <td><code>total energy</code></td>
+   </tr>
+   <tr>
+      <td><code>threshold</code></td>
+      <td>threshold for the convergence of the observable of interest</td>
+      <td><code>str</code>/<code>float</code></td>
+      <td></td>
+   </tr>
+   <tr>
+      <td><code>variables</code></td>
+      <td>The observable of interest will be converged with respect to this (these) simulation variable(s)</td>
+      <td><code>list</code>/<code>str</code></td>
+      <td><code>['ecutwfc']</code></td>
+   </tr>
+</table>
\ No newline at end of file
diff --git a/docs/_static/keywords/generate_keywords.py b/docs/_static/keywords/generate_keywords.py
index 688a8bd53..66248003e 100644
--- a/docs/_static/keywords/generate_keywords.py
+++ b/docs/_static/keywords/generate_keywords.py
@@ -1,4 +1,5 @@
-from koopmans.settings import (MLSettingsDict, PlotSettingsDict,
+from koopmans.settings import (ConvergenceSettingsDict, MLSettingsDict,
+                               PlotSettingsDict,
                                UnfoldAndInterpolateSettingsDict,
                                WorkflowSettingsDict)
 
@@ -53,3 +54,6 @@ def print_settings_as_html(settings, table_id, fd):
 
     with open('ml_keywords.html', 'w') as fd:
         print_settings_as_html(MLSettingsDict(), 'mlTable', fd)
+
+    with open('convergence_keywords.html', 'w') as fd:
+        print_settings_as_html(ConvergenceSettingsDict(), 'convTable', fd)
diff --git a/docs/_static/keywords/workflow_keywords.html b/docs/_static/keywords/workflow_keywords.html
index dca792272..b56079ddb 100644
--- a/docs/_static/keywords/workflow_keywords.html
+++ b/docs/_static/keywords/workflow_keywords.html
@@ -38,7 +38,7 @@
    <tr>
       <td><code>pseudo_directory</code></td>
       <td>the folder containing the pseudopotentials to use (mutually exclusive with "pseudo_library")</td>
-      <td><code>str</code>/<code>Path</code></td>
+      <td><code>Path</code></td>
       <td></td>
    </tr>
    <tr>
@@ -131,6 +131,12 @@
       <td><code>float</code>/<code>list</code></td>
       <td><code>0.6</code></td>
    </tr>
+   <tr>
+      <td><code>alpha_mixing</code></td>
+      <td>mixing parameter for updating alpha</td>
+      <td><code>float</code></td>
+      <td><code>1.0</code></td>
+   </tr>
    <tr>
       <td><code>alpha_from_file</code></td>
       <td>if True, uses the file_alpharef.txt from the base directory as a starting guess</td>
@@ -162,22 +168,22 @@
       <td></td>
    </tr>
    <tr>
-      <td><code>convergence_observable</code></td>
-      <td>System observable of interest which we converge</td>
-      <td><code>str</code></td>
-      <td><code>total energy</code></td>
+      <td><code>orbital_groups_spread_tol</code></td>
+      <td>when calculating alpha parameters, the code will group orbitals together only if their spread is within this threshold</td>
+      <td><code>float</code></td>
+      <td></td>
    </tr>
    <tr>
-      <td><code>convergence_threshold</code></td>
-      <td>Convergence threshold for the system observable of interest</td>
-      <td><code>str</code>/<code>float</code></td>
-      <td></td>
+      <td><code>converge</code></td>
+      <td>If True, repeat the workflow increasing the convergence_parameters until the convergence_observable converges within the convergence_threshold</td>
+      <td><code>bool</code></td>
+      <td><code>False</code></td>
    </tr>
    <tr>
-      <td><code>convergence_parameters</code></td>
-      <td>The observable of interest will be converged with respect to this/these simulation parameter(s)</td>
-      <td><code>list</code>/<code>str</code></td>
-      <td><code>['ecutwfc']</code></td>
+      <td><code>dfpt_coarse_grid</code></td>
+      <td>The coarse k-point grid on which to perform the DFPT calculations</td>
+      <td><code>list</code></td>
+      <td></td>
    </tr>
    <tr>
       <td><code>eps_cavity</code></td>
diff --git a/docs/input_file.rst b/docs/input_file.rst
index 33fe7c021..df62cd21e 100644
--- a/docs/input_file.rst
+++ b/docs/input_file.rst
@@ -163,6 +163,15 @@ This subblock controls the unfolding and interpolation procedure for generating
 
   List of valid keywords <input_file/ui_keywords>
 
+The convergence block
+^^^^^^^^^^^^^^^^^^^^^
+This block can be used to customize a convergence calculation.
+
+.. toctree::
+
+  List of valid keywords <input_file/convergence_keywords>
+
+See :ref:`here for a more detailed tutorial on performing convergence calculations <tutorials/tutorial_4:Tutorial 4: running convergence tests>`.
 
 The plotting block
 ^^^^^^^^^^^^^^^^^^
diff --git a/docs/input_file/convergence_keywords.rst b/docs/input_file/convergence_keywords.rst
new file mode 100644
index 000000000..f6a1b312c
--- /dev/null
+++ b/docs/input_file/convergence_keywords.rst
@@ -0,0 +1,15 @@
+Valid keywords
+==============
+
+.. raw:: html
+
+   <center>
+   <input type="text" id="convInput" onkeyup="lookupTable(convInput, convTable)" placeholder="Search for keywords...", style="width:50%">
+   </center>
+   <br>
+
+.. raw:: html
+   :file: ../_static/keywords/convergence_keywords.html
+
+.. raw:: html
+   :file: ../_static/keywords/lookup_table.html
diff --git a/docs/tutorials/tutorial_4.rst b/docs/tutorials/tutorial_4.rst
index 4f37c3af9..8d5c3a236 100644
--- a/docs/tutorials/tutorial_4.rst
+++ b/docs/tutorials/tutorial_4.rst
@@ -1,30 +1,40 @@
 Tutorial 4: running convergence tests
 =====================================
-While ``koopmans`` is a package primarily oriented towards performing Koopmans spectral functional calculations, it does have a couple of other useful functionalities. In this tutorial, we will make use of its ``convergence`` task to determine how large a cell size and energy cutoff is required to converge the PBE energy of the highest occupied molecular orbital (HOMO) of a water molecule.
+While ``koopmans`` is a package primarily oriented towards performing Koopmans functional calculations, it does have a couple of other useful functionalities. Among these functionalities is the ability to perform arbitrary covnergence tests.
+
+
+A simple convergence test
+-------------------------
+
+In this tutorial, we will make use of its ``convergence`` task to determine how large a cell size and energy cutoff is required to converge the PBE energy of the highest occupied molecular orbital (HOMO) of a water molecule. This workflow was chosen for its simplicity; it is possible to run convergence tests on any workflow implemented in the ``koopmans`` package.
 
 The input file
---------------
-In order to run this calculation, our ``workflow`` block needs a few particular keywords:
+''''''''''''''
+In order to run this calculation, in the ``workflow`` block we need to set the ``converge`` parameter to true:
 
 .. literalinclude:: ../../tutorials/tutorial_4/h2o_conv.json
-  :lines: 1-11
-  :linenos:
-  :emphasize-lines: 4, 6-10
+  :lines: 1-9
+  :emphasize-lines: 6
 
-The important lines are highlighted. ``"task": "convergence"`` means that we will be performing a convergence test. The other three highlighted keywords specifying that we are going to converge the HOMO energy to within 0.01 eV, with respect to *both* the energy cutoff ``ecutwfc`` and the cell size. The full input file can be found :download:`here <../../tutorials/tutorial_4/h2o_conv.json>`.
+and then provide the convergence information in the ``convergence`` block:
+
+.. literalinclude:: ../../tutorials/tutorial_4/h2o_conv.json
+  :lines: 10-17
+
+These settings state that we are going to converge the HOMO energy to within 0.01 eV, with respect to *both* the energy cutoff ``ecutwfc`` and the cell size. The full input file can be found :download:`here <../../tutorials/tutorial_4/h2o_conv.json>`.
 
 The output file
----------------
+'''''''''''''''
 When you run the calculation, you should see something like this after the header:
 
-.. literalinclude:: ../../tutorials/tutorial_4/h2o_conv.out
-  :lines: 14-32
+.. literalinclude:: ../../tutorials/tutorial_4/h2o_conv.log
+  :lines: 15-34
   :language: text
 
-Here, the code is attempting to use progressively larger energy cutoffs and cell sizes. It will ultimately arrive at a converged solution, with a ``ecutwfc`` of 50.0 Ha and a cell 1.3 times larger than that provided in the ``.json`` input file.
+Here, the code is attempting to use progressively larger energy cutoffs and cell sizes. It will ultimately arrive at a converged solution, with a ``ecutwfc`` of 50.0 Ha and a cell slightly larger than that provided in the ``.json`` input file.
 
 Plotting
---------
+''''''''
 
 The individual ``Quantum ESPRESSO`` calculations reside in nested subdirectories. If you plot the HOMO energies from each of these, you should get something like this:
 
@@ -35,4 +45,30 @@ The individual ``Quantum ESPRESSO`` calculations reside in nested subdirectories
   
   Plot of the HOMO energy of water with respect to the energy cutoff and cell size (generated using :download:`this script <../../tutorials/tutorial_4/plot.py>`)
 
-We can see that indeed the calculation with ``ecutwfc = 50.0`` and ``cell_size = 1.3`` is the one where the energy of the HOMO goes within (and stays within) 0.01 eV of the most accurate calculation.
+We can see that indeed the calculation with ``ecutwfc = 50.0`` and ``celldm(1) = 13.3`` is the one where the energy of the HOMO goes within (and stays within) 0.01 eV of the most accurate calculation.
+
+A custom convergence test
+-------------------------
+
+In the previous example, we performed a convergence test with respect to ``ecutwfc`` and ``celldm1``. A full list of supported convergence variables can be found :ref:`here <input_file/convergence_keywords:Valid keywords>`. You will see that only a couple of variables are implemented by default. But don't let that limit you! It is possible to perform a convergence test on arbitrary keywords using factories.
+
+First, try taking the input file from the first part of the tutorial, and switch the pseudopotential library to ``pseudo_dojo_standard``. What do you notice?
+
+Hopefully, the first thing you will see is that there are now some warnings about the small box parameters ``nrb`` like this,
+
+.. code-block:: text
+
+  UserWarning: Small box parameters "nrb" not provided in input: these will be automatically set to safe default values. These values can probably be decreased, but this would require convergence tests.
+  Estimated real mesh dimension (nr1, nr2, nr3) = ...
+  Small box mesh dimension (nr1b, nr2b, nr3b) = ...
+
+These parameters are associated with the way ``Quantum ESPRESSO`` handles non-local core corrections in pseudopotentials, and corrections are present in the new set of pseudopotentials but absent in the SG15 pseudopotentials.
+
+So, let's perform a convergence test! The ``nrb`` parameters are not directly implemented as a convergence variable in ``koopmans``, but we can use a factory to perform a convergence test on them, by making use of the ``ConvergenceVariable`` and ``ConvergenceWorkflowfactory`` classes.
+
+.. literalinclude:: ../../tutorials/tutorial_4/custom_convergence.py
+
+Running this script will perform a convergence test with respect to ``nrb 1-3``.
+
+.. warning:: 
+  This tutorial performs convergence tests in a slightly incorrect way, To see this, add the keyword ``length = 10`` to the ``ConvergenceVarialbe`` in the above script. How is the behaviour different? Which behaviour is correct? Why?
\ No newline at end of file
diff --git a/pyproject.toml b/pyproject.toml
index 8df72c280..38539dfd8 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
 [project]
 name = "koopmans"
-version = "1.0.0"
+version = "1.0.1"
 description = "Koopmans spectral functional calculations with python and Quantum ESPRESSO"
 readme = "README_pypi.rst"
 requires-python = ">=3.8"
diff --git a/src/koopmans/cell.py b/src/koopmans/cell.py
index 8de5c9d61..8159d37ae 100644
--- a/src/koopmans/cell.py
+++ b/src/koopmans/cell.py
@@ -1,5 +1,5 @@
 import copy
-from typing import Dict, Union
+from typing import Dict, TypedDict, Union
 
 import numpy as np
 from ase.cell import Cell
@@ -8,6 +8,11 @@
 from ase.units import Bohr
 
 
+class CellParams(TypedDict):
+    ibrav: int
+    celldms: Dict[int, float]
+
+
 def parameters_to_cell(ibrav: int, celldms: Dict[int, float]) -> Cell:
     '''
     Converts QE cell parameters to the corresponding ASE `Cell` object.
@@ -129,7 +134,7 @@ def parameters_to_cell(ibrav: int, celldms: Dict[int, float]) -> Cell:
     return Cell(new_array)
 
 
-def cell_to_parameters(cell: Cell) -> Dict[str, Union[int, Dict[int, float]]]:
+def cell_to_parameters(cell: Cell) -> CellParams:
     '''
     Identifies a cell in the language of Quantum ESPRESSO
 
@@ -140,8 +145,8 @@ def cell_to_parameters(cell: Cell) -> Dict[str, Union[int, Dict[int, float]]]:
 
     Returns
     -------
-    Dict
-        a dictionary containing the ibrav and celldms
+    CellParams
+        a typed dictionary containing the ibrav and celldms
 
     '''
 
@@ -254,7 +259,7 @@ def cell_to_parameters(cell: Cell) -> Dict[str, Union[int, Dict[int, float]]]:
     # Convert to Bohr radii
     celldms[1] /= Bohr
 
-    return {'ibrav': ibrav, 'celldms': celldms}
+    return CellParams(ibrav=ibrav, celldms=celldms)
 
 
 def cell_follows_qe_conventions(cell: Cell) -> bool:
diff --git a/src/koopmans/io/_json.py b/src/koopmans/io/_json.py
index a4d292b85..392657bf9 100644
--- a/src/koopmans/io/_json.py
+++ b/src/koopmans/io/_json.py
@@ -34,8 +34,6 @@ def read_json(fd: TextIO, override: Dict[str, Any] = {}):
     workflow_cls: Type[workflows.Workflow]
     if parameters.task == 'singlepoint':
         workflow_cls = workflows.SinglepointWorkflow
-    elif parameters.task == 'convergence':
-        workflow_cls = workflows.ConvergenceWorkflow
     elif parameters.task == 'wannierize':
         workflow_cls = workflows.WannierizeWorkflow
     elif parameters.task == 'environ_dscf':
diff --git a/src/koopmans/io/_kwf.py b/src/koopmans/io/_kwf.py
index 4067a3105..f8bad1b8d 100644
--- a/src/koopmans/io/_kwf.py
+++ b/src/koopmans/io/_kwf.py
@@ -6,6 +6,7 @@
 
 """
 
+import functools
 import inspect
 import json
 import os
@@ -16,6 +17,7 @@
 from ase.io import jsonio as ase_json
 
 import koopmans.workflows as workflows
+from koopmans import utils
 
 
 class KoopmansEncoder(ase_json.MyEncoder):
@@ -26,6 +28,14 @@ def default(self, obj) -> dict:
             return {'__path__': os.path.relpath(obj, '.')}
         elif inspect.isclass(obj):
             return {'__class__': {'__name__': obj.__name__, '__module__': obj.__module__}}
+        elif isinstance(obj, functools.partial):
+            return {'__partial__': {'func': obj.func, 'args': obj.args, 'keywords': obj.keywords}}
+        elif inspect.isfunction(obj):
+            module = import_module(obj.__module__)
+            if hasattr(module, obj.__name__):
+                return {'__function__': {'__name__': obj.__name__, '__module__': obj.__module__}}
+            else:
+                return {'__function__': {}}
         elif hasattr(obj, 'todict'):
             d = obj.todict()
             if '__koopmans_name__' in d:
@@ -49,6 +59,17 @@ def object_hook(dct):
         subdct = dct['__class__']
         module = import_module(subdct['__module__'])
         return getattr(module, subdct['__name__'])
+    elif '__partial__' in dct:
+        subdct = dct['__partial__']
+        return functools.partial(subdct['func'], **subdct['keywords'])
+    elif '__function__' in dct:
+        subdct = dct['__function__']
+        if '__module__' in subdct:
+            module = import_module(subdct['__module__'])
+            if hasattr(module, subdct['__name__']):
+                return getattr(module, subdct['__name__'])
+        utils.warn('Function was not able to be serialized')
+        return f'<placeholder for function {subdct["__name__"]} lost during serialization>'
     else:
         # Patching bug in ASE where allocating an np.empty(dtype=str) will assume a particular length for each
         # string. dtype=object allows for individual strings to be different lengths
diff --git a/src/koopmans/settings/__init__.py b/src/koopmans/settings/__init__.py
index 33471f24c..297f8a82e 100644
--- a/src/koopmans/settings/__init__.py
+++ b/src/koopmans/settings/__init__.py
@@ -6,6 +6,7 @@
 
 '''
 
+from ._convergence import ConvergenceSettingsDict
 from ._koopmans_cp import KoopmansCPSettingsDict
 from ._koopmans_ham import KoopmansHamSettingsDict
 from ._koopmans_screen import KoopmansScreenSettingsDict
diff --git a/src/koopmans/settings/_convergence.py b/src/koopmans/settings/_convergence.py
new file mode 100644
index 000000000..d5b8dc03b
--- /dev/null
+++ b/src/koopmans/settings/_convergence.py
@@ -0,0 +1,36 @@
+import os
+from pathlib import Path
+from typing import Any
+
+from koopmans import pseudopotentials
+
+from ._utils import Setting, SettingsDictWithChecks
+
+
+class ConvergenceSettingsDict(SettingsDictWithChecks):
+
+    def __init__(self, **kwargs) -> None:
+        settings = [
+            Setting('observable',
+                    'System observable of interest which we converge',
+                    str, 'total energy', None),
+            Setting('threshold',
+                    'threshold for the convergence of the observable of interest',
+                    (str, float), None, None),
+            Setting('variables',
+                    'The observable of interest will be converged with respect to this (these) '
+                    'simulation variable(s)',
+                    (list, str), ['ecutwfc'], None)]
+
+        super().__init__(settings=settings, physicals=['threshold'], **kwargs)
+
+    @property
+    def _other_valid_keywords(self):
+        return []
+
+    def __setitem__(self, key: str, value: Any):
+        # Convert parameters to a list
+        if key == 'parameters' and isinstance(value, str):
+            value = [value]
+
+        return super().__setitem__(key, value)
diff --git a/src/koopmans/settings/_workflow.py b/src/koopmans/settings/_workflow.py
index 01505772d..80da2eb47 100644
--- a/src/koopmans/settings/_workflow.py
+++ b/src/koopmans/settings/_workflow.py
@@ -108,16 +108,10 @@ def __init__(self, **kwargs) -> None:
                     'when calculating alpha parameters, the code will group orbitals '
                     'together only if their spread is within this threshold',
                     float, None, None),
-            Setting('convergence_observable',
-                    'System observable of interest which we converge',
-                    str, 'total energy', None),
-            Setting('convergence_threshold',
-                    'Convergence threshold for the system observable of interest',
-                    (str, float), None, None),
-            Setting('convergence_parameters',
-                    'The observable of interest will be converged with respect to this/these '
-                    'simulation parameter(s)',
-                    (list, str), ['ecutwfc'], None),
+            Setting('converge',
+                    'If True, repeat the workflow increasing the convergence_parameters until the '
+                    'convergence_observable converges within the convergence_threshold',
+                    bool, False, (True, False)),
             Setting('dfpt_coarse_grid',
                     'The coarse k-point grid on which to perform the DFPT calculations',
                     list, None, None),
@@ -128,7 +122,7 @@ def __init__(self, **kwargs) -> None:
         # Defer storing init_empty_orbitals...
         init_empty_orbitals = kwargs.pop('init_empty_orbitals', 'same')
 
-        super().__init__(settings=settings, physicals=['alpha_conv_thr', 'convergence_threshold'], **kwargs)
+        super().__init__(settings=settings, physicals=['alpha_conv_thr'], **kwargs)
 
         # ... until we are sure that init_orbitals has been defined
         self.init_empty_orbitals = init_empty_orbitals
diff --git a/src/koopmans/utils/_io.py b/src/koopmans/utils/_io.py
index a9cdd9712..557ab5a6f 100644
--- a/src/koopmans/utils/_io.py
+++ b/src/koopmans/utils/_io.py
@@ -49,7 +49,7 @@ def parse_dict(dct: Dict[str, Any]) -> Dict[str, Any]:
 def construct_cell_parameters_block(atoms: Atoms) -> Dict[str, Any]:
     params: Dict[str, Any]
     if cell_follows_qe_conventions(atoms.cell):
-        params = cell_to_parameters(atoms.cell)
+        params = dict(**cell_to_parameters(atoms.cell))
     else:
         params = {'vectors': [list(row) for row in atoms.cell[:]], 'units': 'angstrom'}
     params['periodic'] = all(atoms.pbc)
diff --git a/src/koopmans/workflows/__init__.py b/src/koopmans/workflows/__init__.py
index 4f6f4e120..e87425865 100644
--- a/src/koopmans/workflows/__init__.py
+++ b/src/koopmans/workflows/__init__.py
@@ -1,7 +1,10 @@
 'Workflows for use with koopmans'
 
 from ._anion_dscf import DeltaSCFWorkflow
-from ._convergence import ConvergenceWorkflow
+from ._convergence import (ConvergenceVariable, ConvergenceVariableFactory,
+                           ConvergenceWorkflow, ConvergenceWorkflowFactory,
+                           ObservableFactory, get_calculator_parameter,
+                           set_calculator_parameter)
 from ._convergence_ml import ConvergenceMLWorkflow
 from ._dft import DFTBandsWorkflow, DFTCPWorkflow, DFTPhWorkflow, DFTPWWorkflow
 from ._folding import FoldToSupercellWorkflow
diff --git a/src/koopmans/workflows/_convergence.py b/src/koopmans/workflows/_convergence.py
index da42917c2..d052611de 100644
--- a/src/koopmans/workflows/_convergence.py
+++ b/src/koopmans/workflows/_convergence.py
@@ -7,40 +7,77 @@
 
 """
 
+from __future__ import annotations
+
 import copy
 import itertools
 import shutil
-from dataclasses import dataclass, field
+from dataclasses import dataclass
 from functools import partial
 from pathlib import Path
-from typing import Any, Callable, Generic, List, Optional, TypeVar, Union, cast
+from typing import (Any, Callable, Dict, Generic, List, Optional, Type,
+                    TypeVar, Union, cast)
 
 import numpy as np
 
-from koopmans import utils
+from koopmans import cell, utils
 
 from ._workflow import Workflow
 
-T = TypeVar('T')
+# T is either an int or a float or a list of ints/floats
+T = TypeVar('T', int, float, List[int], List[float])
+
+
+def generate_values_via_addition(initial_value: T, increment: T, length: int) -> List[T]:
+    if isinstance(initial_value, list):
+        return [[v + i * delta for v, delta in zip(initial_value, increment)] for i in range(length)]
+    else:
+        return [initial_value + i * increment for i in range(length)]
 
 
 @dataclass
-class ConvergenceParameter(Generic[T]):
+class ConvergenceVariable(Generic[T]):
     name: str
     increment: T
     get_value: Callable[[Workflow], T]
     set_value: Callable[[Workflow, T], None]
-    values: List[T] = field(default_factory=list)
+    initial_value: Optional[T] = None
+    length: int = 3
+    generate_values: Callable[[T, T, int], List[T]] = generate_values_via_addition
     converged_value: Optional[T] = None
 
     def extend(self):
-        if isinstance(self.values[-1], list):
-            self.values.append([x + self.increment for x in self.values[-1]])
-        else:
-            self.values.append(self.values[-1] + self.increment)
+        self.length += 1
+
+    def __len__(self) -> int:
+        return self.length
+
+    @property
+    def values(self) -> List[T]:
+        if self.initial_value is None:
+            raise ValueError(
+                f'{self.__class__.__name__}.initial_value has not been set. Use {self.__class__.__name__}.get_initial_value() to set it.')
+
+        return self.generate_values(self.initial_value, self.increment, self.length)
+
+    def get_initial_value(self, workflow: Workflow):
+        if self.initial_value is not None:
+            raise ValueError(
+                f'Do not call {self.__class__.__name__}.get_initial_value() once {self.__class__.__name__}.initial_value has been initialized')
+        self.initial_value = self.get_value(workflow)
+
+    def todict(self) -> Dict[str, Any]:
+        dct = dict(self.__dict__)
+        dct['__koopmans_name__'] = self.__class__.__name__
+        dct['__koopmans_module__'] = self.__class__.__module__
+        return dct
 
+    @classmethod
+    def fromdict(cls, dct: Dict[str, Any]):
+        return cls(**dct)
 
-def get_calc_value(wf: Workflow, key: str) -> None:
+
+def get_calculator_parameter(wf: Workflow, key: str) -> None:
     '''
     Gets a particular calculator setting from a workflow
     '''
@@ -49,7 +86,8 @@ def get_calc_value(wf: Workflow, key: str) -> None:
         if settings.is_valid(key):
             val = settings[key]
             if val is None:
-                raise AttributeError(f'In order to converge wrt {key}, specify a baseline value for it')
+                raise AttributeError(
+                    f'In order to converge wrt {key}, specify a baseline value for it')
             values.add(val)
     if len(values) > 1:
         raise ValueError(f'{key} has different values for different calculators. This is not compatible with the'
@@ -57,7 +95,7 @@ def get_calc_value(wf: Workflow, key: str) -> None:
     return values.pop()
 
 
-def set_calc_value(wf: Workflow, value: Union[int, float], key: str) -> None:
+def set_calculator_parameter(wf: Workflow, key: str, value: Union[int, float]) -> None:
     '''
     Sets a particular calculator setting for every calculator in the workflow
     '''
@@ -80,124 +118,204 @@ def fetch_eps_inf(wf: Workflow) -> float:
     return np.mean(np.diag(calc.results['dielectric tensor']))
 
 
-class ConvergenceWorkflow(Workflow):
+def ObservableFactory(obs_str: str) -> Callable[[Workflow], float]:
+    if obs_str == 'eps_inf':
+        return fetch_eps_inf
+    else:
+        return partial(fetch_result_default, observable=obs_str)
 
-    def _run(self, initial_depth: int = 3) -> None:
 
-        # Deferred import to allow for monkeypatchings
-        from koopmans import workflows
+def _get_celldm1(wf: Workflow) -> float:
 
-        convergence_parameters = []
+    params = cell.cell_to_parameters(wf.atoms.cell)
+    assert 1 in params['celldms']
+    return params['celldms'][1]
 
-        for conv_param in self.parameters.convergence_parameters:
 
-            get_value: Callable[[Workflow], Any]
-            set_value: Callable[[Workflow, Any], None]
-            values: List[Any]
+def _set_celldm1(wf: Workflow, value: float) -> None:
+    params = cell.cell_to_parameters(wf.atoms.cell)
+    params['celldms'][1] = value
+    wf.atoms.cell = cell.parameters_to_cell(**params)
 
-            if conv_param == 'cell_size':
-                increment = 0.1
 
-                def get_value(wf: Workflow) -> float:
-                    mask = self.atoms.cell != 0
-                    cell_ratio = wf.atoms.cell[mask] / self.atoms.cell[mask]
-                    return list(set(cell_ratio))[0]
+def conv_var_celldm1(increment: float = 1.0, **kwargs) -> ConvergenceVariable:
 
-                def set_value(wf: Workflow, value: float) -> None:
-                    wf.atoms.cell = self.atoms.cell * value
-                values = [get_value(self) + i * increment for i in range(initial_depth)]
+    return ConvergenceVariable('celldm1', increment, _get_celldm1, _set_celldm1, **kwargs)
 
-            elif conv_param == 'ecutwfc':
-                increment = 10
 
-                def set_value(wf: Workflow, value: float) -> None:
-                    set_calc_value(wf, value, key='ecutwfc')
-                    set_calc_value(wf, 4 * value, key='ecutrho')
-                get_value = cast(Callable[[Workflow], float], partial(get_calc_value, key='ecutwfc'))
-                values = [get_value(self) + i * increment for i in range(initial_depth)]
-            elif conv_param == 'nbnd':
-                increment = 1
-                set_value = cast(Callable[[Workflow, int], None], partial(set_calc_value, key='nbnd'))
-                get_value = cast(Callable[[Workflow], int], partial(get_calc_value, key='nbnd'))
-                values = [get_value(self) + i * increment for i in range(initial_depth)]
+def _set_ecutwfc(wf: Workflow, value: float) -> None:
+    set_calculator_parameter(wf, 'ecutwfc', value)
+    set_calculator_parameter(wf, 'ecutrho', 4 * value)
 
-            elif conv_param == 'kgrid':
-                increment = 2
 
-                def get_value(wf: Workflow) -> List[int]:
-                    assert wf.kpoints.grid
-                    return wf.kpoints.grid
+_get_ecutwfc = cast(Callable[[Workflow], float], partial(get_calculator_parameter, key='ecutwfc'))
 
-                def set_value(wf: Workflow, value: List[int]) -> None:
-                    wf.kpoints.grid = value
-                values = [[x + i * increment for x in get_value(self)] for i in range(initial_depth)]
 
-            else:
-                raise NotImplementedError(f'Convergence with respect to {conv_param} has not yet been implemented')
-            convergence_parameters.append(ConvergenceParameter(conv_param, increment, get_value, set_value, values))
+def conv_var_ecutwfc(increment: float = 10.0, **kwargs) -> ConvergenceVariable:
+
+    return ConvergenceVariable('ecutwfc', increment, _get_ecutwfc, _set_ecutwfc, **kwargs)
+
+
+_set_nbnd = cast(Callable[[Workflow, int], None], partial(set_calculator_parameter, key='nbnd'))
+_get_nbnd = cast(Callable[[Workflow], int], partial(get_calculator_parameter, key='nbnd'))
+
+
+def conv_var_nbnd(increment: int = 1, **kwargs) -> ConvergenceVariable:
+
+    return ConvergenceVariable('nbnd', increment, _get_nbnd, _set_nbnd, **kwargs)
+
+
+def _get_kgrid(wf: Workflow) -> List[int]:
+    assert wf.kpoints.grid
+    return wf.kpoints.grid
+
+
+def _set_kgrid(wf: Workflow, value: List[int]) -> None:
+    wf.kpoints.grid = value
+
+
+def _generate_kgrid_values(initial_value: List[int], increment: List[int], length: int) -> List[List[int]]:
+    values: List[List[int]] = [initial_value]
+
+    while len(values) < length:
+        candidates = []
+        for delta in itertools.product([0, 1], repeat=len(initial_value)):
+            if 1 not in delta:
+                continue
+            candidates.append([x + d * i for x, d, i in zip(values[-1], delta, increment)])
+
+        def cos_angle(c):
+            return np.dot(c, initial_value) / np.linalg.norm(c) / np.linalg.norm(initial_value)
+        best_candidate = sorted(candidates, key=cos_angle)[-1]
+        values.append(best_candidate)
+
+    return values
+
+
+def conv_var_kgrid(increment: List[int] = [1, 1, 1], **kwargs) -> ConvergenceVariable:
 
-        if self.parameters.convergence_observable == 'eps_inf':
-            fetch_result = fetch_eps_inf
-        else:
-            fetch_result = partial(fetch_result_default, observable=self.parameters.convergence_observable)
+    return ConvergenceVariable('kgrid', increment, _get_kgrid, _set_kgrid,
+                               generate_values=_generate_kgrid_values, **kwargs)
+
+
+def ConvergenceVariableFactory(conv_var, **kwargs) -> ConvergenceVariable:
+
+    if conv_var == 'celldm1':
+        return conv_var_celldm1(**kwargs)
+    elif conv_var == 'ecutwfc':
+        return conv_var_ecutwfc(**kwargs)
+    elif conv_var == 'nbnd':
+        return conv_var_nbnd(**kwargs)
+    elif conv_var == 'kgrid':
+        return conv_var_kgrid(**kwargs)
+    else:
+        raise NotImplementedError(f'Convergence with respect to {conv_var} has not been directly implemented. You '
+                                  'can still perform a convergence calculation with respect to this variable, but '
+                                  'you must first create an appropriate ConvergenceVariable object and then '
+                                  'construct your ConvergenceWorkflow using the ConvergenceWorkflowFactory')
+
+
+class ConvergenceWorkflow(Workflow):
+
+    '''
+    A Workflow class that wraps another workflow in a convergence procedure in order to converge the observable within the specified tolerance with respect to the variables
+    '''
+
+    def __init__(self, subworkflow_class: Type[Workflow], observable: Optional[Callable[[Workflow], float]] = None, threshold: Optional[float] = None, variables: List[ConvergenceVariable] = [], *args, **kwargs):
+        super().__init__(*args, **kwargs)
+
+        self._subworkflow_class = subworkflow_class
+        self.observable = observable
+        self.threshold = threshold
+        self.variables = variables
+
+    @classmethod
+    def fromdict(cls, dct: Dict[str, Any], **kwargs) -> Workflow:
+        kwargs.update(subworkflow_class=dct.pop('_subworkflow_class'),
+                      observable=dct.pop('observable'),
+                      threshold=dct.pop('threshold'),
+                      variables=dct.pop('variables'))
+        return super(ConvergenceWorkflow, cls).fromdict(dct, **kwargs)
+
+    def _run(self) -> None:
+
+        # Deferred import to allow for monkeypatching
+        from koopmans import workflows
+
+        # Set the initial value for each of the convergence variables
+        for c in self.variables:
+            if c.initial_value is None:
+                c.get_initial_value(self)
+
+        # Check that everything has been initialized
+        if self.observable is None:
+            raise ValueError(
+                f'{self.__class__.__name__} has not been provided with an observable to converge')
+
+        if len(self.variables) == 0:
+            raise ValueError(
+                f'{self.__class__.__name__} has not been provided with any variables with which to perform convergence')
+
+        if self.threshold is None:
+            raise ValueError(
+                f'{self.__class__.__name__} has not been provided with a threshold with which to perform convergence')
 
         if self.parameters.from_scratch:
-            for c in convergence_parameters:
+            for c in self.variables:
                 for path in Path().glob(c.name + '*'):
                     shutil.rmtree(str(path))
 
         # Create array for storing calculation results
-        results = np.empty([initial_depth for _ in convergence_parameters])
+        results = np.empty([len(v) for v in self.variables])
         results[:] = np.nan
 
-        # Continue to increment the convergence parameters until convergence in the convergence observable
+        # Continue to increment the convergence variables until convergence in the convergence observable
         # is achieved. A lot of the following code is quite obtuse, in order to make it work for an arbitrary
-        # number of convergence parameters
+        # number of convergence variables
 
         # Record the alpha values for the original calculation
-        provide_alpha = any([p.name == 'nbnd' for p in convergence_parameters]) \
+        provide_alpha = any([p.name == 'nbnd' for p in self.variables]) \
             and self.parameters.functional in ['ki', 'kipz', 'pkipz', 'all'] \
             and self.parameters.alpha_from_file
         if provide_alpha:
             master_alphas = utils.read_alpha_file(directory=Path())
             if self.parameters.orbital_groups is None:
-                self.parameters.orbital_groups = list(range(self.calculator_parameters['kcp'].nbnd))
-            master_orbital_groups = copy.deepcopy(self.parameters.orbital_groups)
+                self.parameters.orbital_groups = list(
+                    range(self.calculator_parameters['kcp'].nbnd))
+            master_orbital_groups = copy.deepcopy(
+                self.parameters.orbital_groups)
 
         while True:
 
-            # Loop over all possible permutations of convergence parameter settings
-            for indices in itertools.product(*[range(len(x.values)) for x in convergence_parameters]):
+            # Loop over all possible permutations of convergence variables
+            for indices in itertools.product(*[range(len(x)) for x in self.variables]):
                 # If we already have results for this permutation, don't recalculate it
                 if not np.isnan(results[tuple(indices)]):
                     continue
 
-                # Create a new workflow
-                subwf: workflows.Workflow
-                if self.parameters.convergence_observable == 'eps_inf':
-                    subwf = workflows.DFTPhWorkflow.fromparent(self)
-                else:
-                    subwf = workflows.SinglepointWorkflow.fromparent(self)
+                # Create a new subworkflow
+                subwf = self._subworkflow_class.fromparent(self)
 
                 # For each parameter we're converging wrt...
                 header = ''
                 subdir = Path()
-                for index, parameter in zip(indices, convergence_parameters):
-                    value = parameter.values[index]
+                for index, variable in zip(indices, self.variables):
+                    value = variable.values[index]
                     if isinstance(value, float):
                         value_str = f'{value:.1f}'
                     else:
                         value_str = str(value)
-                    header += f'{parameter.name} = {value_str}, '
+                    header += f'{variable.name} = {value_str}, '
 
                     if isinstance(value, list):
                         value_str = ''.join([str(x) for x in value])
 
                     # Create new working directory
-                    subdir /= f'{parameter.name}_{value_str}'.replace(' ', '_').replace('.', 'd')
+                    subdir /= f'{variable.name}_{value_str}'.replace(
+                        ' ', '_').replace('.', 'd')
 
                     # Set the value
-                    parameter.set_value(subwf, value)
+                    variable.set_value(subwf, value)
 
                 if provide_alpha:
                     # Update alpha files and orbitals
@@ -217,63 +335,104 @@ def set_value(wf: Workflow, value: List[int]) -> None:
                 subwf.run(subdirectory=subdir)
 
                 # Store the result
-                results[indices] = fetch_result(subwf)
+                results[indices] = self.observable(subwf)
 
             # Check convergence
-            converged = np.empty([len(p.values) for p in convergence_parameters], dtype=bool)
+            converged = np.empty([len(p) for p in self.variables], dtype=bool)
             converged[:] = False
 
-            converged_result = results[tuple([-1 for _ in convergence_parameters])]
-            threshold = self.parameters.convergence_threshold
+            converged_result = results[tuple([-1 for _ in self.variables])]
             subarray_slice: List[Union[int, slice]]
-            for indices in itertools.product(*[range(len(p.values)) for p in convergence_parameters]):
+            for indices in itertools.product(*[range(len(p)) for p in self.variables]):
                 subarray_slice = [slice(None) for _ in range(len(indices))]
                 for i_index, index in enumerate(indices):
                     subarray_slice[i_index] = slice(index, None)
-                if np.all(np.abs(results[tuple(subarray_slice)] - converged_result) < threshold):
+                if np.all(np.abs(results[tuple(subarray_slice)] - converged_result) < self.threshold):
                     converged[tuple(indices)] = True
 
-            # Check convergence, ignoring the calculations with the most fine parameters because
+            # Check convergence, ignoring the calculations with the most fine variables because
             # we have nothing to compare them against
-            subarray_slice = [slice(0, -1) for _ in convergence_parameters]
+            subarray_slice = [slice(0, -1) for _ in self.variables]
+
             if np.any(converged[tuple(subarray_slice)]):
-                # Work out which was the fastest calculation, and propose those parameters
+                # Work out which was the fastest calculation, and propose those variables
 
                 # First, find the indices of the converged array
-                slice_where: List[Union[slice, int]] = [slice(None) for _ in convergence_parameters]
+                slice_where: List[Union[slice, int]] = [
+                    slice(None) for _ in self.variables]
                 slice_where[-1] = 0
-                converged_indices = np.array(np.where(converged[tuple(subarray_slice)]))[tuple(slice_where)]
+                converged_indices = np.array(np.where(converged[tuple(subarray_slice)]))[
+                    tuple(slice_where)]
 
-                # Extract the corresponding parameters
-                for index, parameter in zip(converged_indices, convergence_parameters):
-                    parameter.converged_value = parameter.values[index]
+                # Extract the corresponding variables
+                for index, variable in zip(converged_indices, self.variables):
+                    variable.converged_value = variable.values[index]
 
-                self.print('\n Converged parameters are '
-                           + ', '.join([f'{p.name} = {p.converged_value}' for p in convergence_parameters]))
+                self.print('\n Converged variables are '
+                           + ', '.join([f'{p.name} = {p.converged_value}' for p in self.variables]))
 
                 return
             else:
-                # Work out which parameters are yet to converge, and line up more calculations
-                # for increased values of those parameters
+                # Work out which variables are yet to converge, and line up more calculations
+                # for increased values of those variables
 
                 new_array_shape = list(np.shape(results))
-                new_array_slice: List[Union[int, slice]] = [slice(None) for _ in indices]
+                new_array_slice: List[Union[int, slice]] = [
+                    slice(None) for _ in indices]
                 self.print('Progress update', style='heading')
-                for index, param in enumerate(convergence_parameters):
-                    subarray_slice = [slice(None) for _ in convergence_parameters]
+                for index, var in enumerate(self.variables):
+                    subarray_slice = [slice(None) for _ in self.variables]
                     subarray_slice[index] = slice(0, -1)
 
                     if np.any(converged[tuple(subarray_slice)]):
-                        self.print(f'{param.name} appears converged')
+                        self.print(f'{var.name} appears converged')
                         continue
 
                     # Add one finer value to try
-                    param.extend()
+                    var.extend()
                     new_array_shape[index] += 1
                     new_array_slice[index] = slice(None, -1)
-                    self.print(f'{param.name} still appears unconverged, will reattempt using a finer value')
+                    self.print(
+                        f'{var.name} still appears unconverged, will reattempt using a finer value')
+
+                # Deal with the edge case where all variables appear converged for the finest value of all the other variables
+                if results.shape == tuple([len(v) for v in self.variables]):
+                    self.print(
+                        '... but the variables are not collectively converged. Cautiously incrementing all variables.')
+                    for index, var in enumerate(self.variables):
+                        var.extend()
+                        new_array_shape[index] += 1
+                        new_array_slice[index] = slice(None, -1)
 
                 new_results = np.empty(new_array_shape)
                 new_results[:] = np.nan
                 new_results[tuple(new_array_slice)] = results
                 results = new_results
+
+        return
+
+
+def ConvergenceWorkflowFactory(subworkflow: Workflow, observable: Union[str, Callable[[Workflow], float]], threshold: float,
+                               variables: List[Union[str, ConvergenceVariable]]) -> ConvergenceWorkflow:
+    '''
+    Generates a ConvergenceWorkflow based on...
+        subworkflow_class: the class of the Workflow that we will repeatedly run
+        observable: a function with which we extract the observable from the child workflow
+        threshold: the threshold within which the observable will be converged
+        variables: a list of variables with respect to which we will perform the convergence
+    '''
+
+    # Ensure variables are all ConvergenceVariables
+    variables = [v if isinstance(
+        v, ConvergenceVariable) else ConvergenceVariableFactory(v) for v in variables]
+
+    # Ensure observable is a Callable
+    observable = ObservableFactory(observable) if isinstance(
+        observable, str) else observable
+
+    # Co-opt the fromparent method to use the subworkflow settings to initialize a ConvergenceWorkflow...
+    wf = ConvergenceWorkflow.fromparent(subworkflow, subworkflow_class=subworkflow.__class__,
+                                        variables=variables, observable=observable, threshold=threshold)
+    wf.parent = None  # ... making sure we remove wf.parent immediately afterwards
+
+    return wf
diff --git a/src/koopmans/workflows/_workflow.py b/src/koopmans/workflows/_workflow.py
index 2590a26c9..bffc6d29c 100644
--- a/src/koopmans/workflows/_workflow.py
+++ b/src/koopmans/workflows/_workflow.py
@@ -645,7 +645,7 @@ def new_calculator(self,
                 elif kw == 'kpath':
                     val = self.kpoints.path
                 elif kw == 'koffset':
-                    if (calc_class == calculators.PWCalculator and all_kwargs['calculation'] == 'nscf' or \
+                    if (calc_class == calculators.PWCalculator and all_kwargs['calculation'] == 'nscf' or
                             calc_class == calculators.Wannier90Calculator) and self.kpoints.offset_nscf is not None:
                         val = self.kpoints.offset_nscf
                     else:
@@ -792,6 +792,10 @@ def run_calculator_single(self, qe_calc: calculators.Calc):
         # Store the calculator
         self.calculations.append(qe_calc)
 
+        # Ensure we inherit any modifications made to the atoms object
+        if qe_calc.atoms != self.atoms:
+            self.atoms = qe_calc.atoms
+
         # If we reached here, all future calculations should be performed from scratch
         self.parameters.from_scratch = True
 
@@ -1075,14 +1079,25 @@ def _fromjsondct(cls, bigdct: Dict[str, Any], override: Dict[str, Any] = {}):
 
         kwargs['pseudopotentials'] = bigdct.pop('pseudopotentials', {})
 
+        # Convergence
+        if parameters.converge:
+            conv_block = settings.ConvergenceSettingsDict(**bigdct.pop('convergence', {}))
+
         # Check for unexpected blocks
         for block in bigdct:
             raise ValueError(f'Unrecognized block "{block}" in the json input file')
 
         # Create the workflow. Note that any keywords provided in the calculator_parameters (i.e. whatever is left in
         # calcdict) are provided as kwargs
-        return cls(atoms, parameters=parameters, kpoints=kpts, calculator_parameters=calculator_parameters, **kwargs,
-                   **calcdict)
+        wf = cls(atoms, parameters=parameters, kpoints=kpts, calculator_parameters=calculator_parameters, **kwargs,
+                 **calcdict)
+
+        if parameters.converge:
+            # Wrap the workflow in a convergence outer loop
+            from koopmans.workflows import ConvergenceWorkflowFactory
+            return ConvergenceWorkflowFactory(wf, **conv_block)
+        else:
+            return wf
 
     def print_header(self):
         print(header())
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin1.json
similarity index 53%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin1.json
index 218457e73..59f89a9c4 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin1.json
@@ -9,8 +9,8 @@
   "nbnd": 5,
   "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -25,7 +25,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 18.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -75,11 +78,11 @@
      0.0,
      0.0,
      0.0,
-     11.526478000000001,
+     10.596309,
      0.0,
      0.0,
      0.0,
-     10.596309
+     11.526478000000001
     ]
    ]
   },
@@ -99,19 +102,19 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -442.17797504723904,
+  "energy": -442.1801005964612,
   "odd_energy": 0.0,
-  "homo_energy": -7.0205,
-  "lumo_energy": -1.1714,
+  "homo_energy": -7.0194,
+  "lumo_energy": -1.1756,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -29.0136,
-    -13.1184,
-    -9.7821,
-    -7.0205,
-    -1.1714
+    -29.0132,
+    -13.1138,
+    -9.7861,
+    -7.0194,
+    -1.1756
    ]
   ],
   "lambda_ii": null,
@@ -178,486 +181,480 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 613.5496511270334
+     "Etot": 613.0293243420849
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 236.97703743383298
+     "Etot": 233.6727128182433
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -63.133976217326435,
-     "delta_E": 376.57261369321213
+     "Etot": -68.37260901869955,
+     "delta_E": 379.3566115238388
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -230.16793339173196,
-     "delta_E": 300.1110136511491
+     "Etot": -213.77982354162341,
+     "delta_E": 302.045321836939
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -345.3823521105879,
-     "delta_E": 167.03395717440443
+     "Etot": -321.2011050935991,
+     "delta_E": 145.40721452292442
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -402.8941012233317,
-     "delta_E": 115.21441871885703
+     "Etot": -377.8650795803205,
+     "delta_E": 107.42128155197594
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -426.83524542123837,
-     "delta_E": 57.51174911274432
+     "Etot": -410.562301043378,
+     "delta_E": 56.663974486720875
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -436.1500308996481,
-     "delta_E": 23.941144197906734
+     "Etot": -428.0092969013988,
+     "delta_E": 32.697221463057176
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -439.6952395298538,
-     "delta_E": 9.314785478409975
+     "Etot": -435.60964504425846,
+     "delta_E": 17.44699585802081
     },
     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -441.1981323019548,
-     "delta_E": 3.545208630205683
+     "Etot": -439.2216018716617,
+     "delta_E": 7.600348142859653
     },
     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -441.78352010055505,
-     "delta_E": 1.5028927721011154
+     "Etot": -440.84816276807635,
+     "delta_E": 3.611956827403546
     },
     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -442.02108493875994,
-     "delta_E": 0.5853877986000562
+     "Etot": -441.5902635847999,
+     "delta_E": 1.6265608964145588
     },
     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -442.1137717567546,
-     "delta_E": 0.23756483820489738
+     "Etot": -441.9182463671658,
+     "delta_E": 0.7421008167235416
     },
     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -442.15211654549614,
-     "delta_E": 0.09268681799467875
+     "Etot": -442.06357917393075,
+     "delta_E": 0.3279827823660179
     },
     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -442.1669004643585,
-     "delta_E": 0.038344788741624156
+     "Etot": -442.1283959665375,
+     "delta_E": 0.14533280676483779
     },
     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -442.17325471890166,
-     "delta_E": 0.014783918862427303
+     "Etot": -442.15689182830045,
+     "delta_E": 0.0648167926067967
     },
     {
      "iteration": 17,
      "eff iteration": 17,
-     "Etot": -442.1758820140504,
-     "delta_E": 0.006354254542983838
+     "Etot": -442.1694591384329,
+     "delta_E": 0.02849586176281258
     },
     {
      "iteration": 18,
      "eff iteration": 18,
-     "Etot": -442.17707592636077,
-     "delta_E": 0.002627295148765838
+     "Etot": -442.1751384813303,
+     "delta_E": 0.012567310132542564
     },
     {
      "iteration": 19,
      "eff iteration": 19,
-     "Etot": -442.1775566408224,
-     "delta_E": 0.0011939123105491423
+     "Etot": -442.177774368116,
+     "delta_E": 0.005679342897470003
     },
     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -442.17779740122864,
-     "delta_E": 0.00048071446160903407
+     "Etot": -442.17901999226456,
+     "delta_E": 0.0026358867856333293
     },
     {
      "iteration": 21,
      "eff iteration": 21,
-     "Etot": -442.17787637161325,
-     "delta_E": 0.00024076040605078297
+     "Etot": -442.17972969460453,
+     "delta_E": 0.0012456241486225835
     },
     {
      "iteration": 22,
      "eff iteration": 22,
-     "Etot": -442.17792761283715,
-     "delta_E": 7.897038479263605e-05
+     "Etot": -442.1799619804633,
+     "delta_E": 0.0007097023397763293
     },
     {
      "iteration": 23,
      "eff iteration": 23,
-     "Etot": -442.17795489455506,
-     "delta_E": 5.1241223929830306e-05
+     "Etot": -442.1800416083941,
+     "delta_E": 0.00023228585881825454
     },
     {
      "iteration": 24,
      "eff iteration": 24,
-     "Etot": -442.17797189586383,
-     "delta_E": 2.7281717798142727e-05
+     "Etot": -442.18007773435477,
+     "delta_E": 7.962793098390522e-05
     },
     {
      "iteration": 25,
      "eff iteration": 25,
-     "Etot": -442.17797431071716,
-     "delta_E": 1.7001308810591694e-05
+     "Etot": -442.18009237796804,
+     "delta_E": 3.612596053208113e-05
     },
     {
      "iteration": 26,
      "eff iteration": 26,
-     "Etot": -442.1779748913801,
-     "delta_E": 2.414853204705161e-06
+     "Etot": -442.1800978797795,
+     "delta_E": 1.4643613292813763e-05
     },
     {
      "iteration": 27,
      "eff iteration": 27,
-     "Etot": -442.17797500205234,
-     "delta_E": 5.806630892149655e-07
+     "Etot": -442.1800996990393,
+     "delta_E": 5.501811356889236e-06
     },
     {
      "iteration": 28,
      "eff iteration": 28,
-     "Etot": -442.1779750335258,
-     "delta_E": 1.1067230120347564e-07
+     "Etot": -442.1801002532296,
+     "delta_E": 1.8192598401175045e-06
     },
     {
      "iteration": 29,
      "eff iteration": 29,
-     "Etot": -442.17797504200433,
-     "delta_E": 3.1473464027131824e-08
+     "Etot": -442.18010043522696,
+     "delta_E": 5.54190294411312e-07
     },
     {
      "iteration": 30,
      "eff iteration": 30,
-     "Etot": -442.17797504486214,
-     "delta_E": 8.478332222985306e-09
+     "Etot": -442.18010052500193,
+     "delta_E": 1.8199740695184563e-07
+    },
+    {
+     "iteration": 31,
+     "eff iteration": 31,
+     "Etot": -442.18010056540106,
+     "delta_E": 8.977509742180217e-08
+    },
+    {
+     "iteration": 32,
+     "eff iteration": 32,
+     "Etot": -442.1801005734932,
+     "delta_E": 4.039901135688674e-08
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 129.19404186244446
+     "Etot": 129.1246693132688
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 52.77833845798145
+     "Etot": 52.62807798436564
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": 30.665238939972784,
-     "delta_E": 76.41570340446273
+     "Etot": 30.483908660050634,
+     "delta_E": 76.49659132890264
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": 20.771117891773155,
-     "delta_E": 22.113099518008664
+     "Etot": 20.546514624944603,
+     "delta_E": 22.144169324315005
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": 14.895571469409214,
-     "delta_E": 9.894121048199628
+     "Etot": 14.609028127394634,
+     "delta_E": 9.937394035106033
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": 11.287432416659744,
-     "delta_E": 5.875546422363941
+     "Etot": 10.909165546067786,
+     "delta_E": 5.937486497549694
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": 8.746948015887618,
-     "delta_E": 3.608139052749471
+     "Etot": 8.244022810637881,
+     "delta_E": 3.6998625813268475
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": 6.869941668414616,
-     "delta_E": 2.5404844007721272
+     "Etot": 6.224839913855536,
+     "delta_E": 2.665142735430097
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": 5.3422099744792435,
-     "delta_E": 1.8770063474728922
+     "Etot": 4.561472381089344,
+     "delta_E": 2.0191828967821537
     },
     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": 4.107961185229615,
-     "delta_E": 1.5277316939353727
+     "Etot": 3.230839396899617,
+     "delta_E": 1.663367532766273
     },
     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": 3.1171400321799547,
-     "delta_E": 1.234248789249574
+     "Etot": 2.1852321669310215,
+     "delta_E": 1.3306329841897822
     },
     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": 2.320384825757817,
-     "delta_E": 0.9908211530498512
+     "Etot": 1.3510765384457004,
+     "delta_E": 1.045607229968432
     },
     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": 1.6733444040688494,
-     "delta_E": 0.7967552064220286
+     "Etot": 0.6810262013096913,
+     "delta_E": 0.8341556284852668
     },
     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": 1.0816877684008648,
-     "delta_E": 0.6470404216890221
+     "Etot": 0.09834979283944957,
+     "delta_E": 0.6700503371360907
     },
     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": 0.5046518576591579,
-     "delta_E": 0.5916566356680119
+     "Etot": -0.41870738974299254,
+     "delta_E": 0.5826764084701873
     },
     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -0.043007452215186634,
-     "delta_E": 0.577035910741571
+     "Etot": -0.8590822324944419,
+     "delta_E": 0.5170571825824148
     },
     {
      "iteration": 17,
      "eff iteration": 17,
-     "Etot": -0.5161332131509154,
-     "delta_E": 0.5476593098743444
+     "Etot": -1.2079991107934693,
+     "delta_E": 0.44037484275144934
     },
     {
      "iteration": 18,
      "eff iteration": 18,
-     "Etot": -0.894750496728232,
-     "delta_E": 0.4731257609358649
+     "Etot": -1.4698866405469209,
+     "delta_E": 0.34891687829919066
     },
     {
      "iteration": 19,
      "eff iteration": 19,
-     "Etot": -1.184628873524209,
-     "delta_E": 0.3786172835773437
+     "Etot": -1.6636594415317543,
+     "delta_E": 0.2618875297533564
     },
     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -1.3962907579995625,
-     "delta_E": 0.28987837679578654
+     "Etot": -1.8034648641824664,
+     "delta_E": 0.19377280098477087
     },
     {
      "iteration": 21,
      "eff iteration": 21,
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-     "Etot": -2.2928201501362255,
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+     "Etot": -2.351266075200154,
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      "eff iteration": 44,
-     "Etot": -2.342832212010911,
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-     "Etot": -2.342832785714776,
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      "eff iteration": 46,
-     "Etot": -2.3428331968703504,
-     "delta_E": 5.737038071241306e-07
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     {
      "iteration": 47,
      "eff iteration": 47,
-     "Etot": -2.3428334466044585,
-     "delta_E": 4.111554779831608e-07
+     "Etot": -2.351266864778186,
+     "delta_E": 1.351086301532456e-07
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     {
      "iteration": 48,
      "eff iteration": 48,
-     "Etot": -2.342833588955643,
-     "delta_E": 2.497343419632481e-07
-    },
-    {
-     "iteration": 49,
-     "eff iteration": 49,
-     "Etot": -2.3428336467142543,
-     "delta_E": 1.4235114364465752e-07
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-    {
-     "iteration": 50,
-     "eff iteration": 50,
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-     "delta_E": 5.7758595974100795e-08
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-     "eff iteration": 51,
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-     "delta_E": 3.534067745043844e-08
+     "Etot": -2.3512668986585354,
+     "delta_E": 7.000602782462663e-08
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    ]
   },
@@ -671,44 +668,44 @@
      ],
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@@ -719,8 +716,8 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin1_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin1_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2.json
similarity index 58%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2.json
index c969f77f2..a68461d13 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 18.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -77,11 +80,11 @@
      0.0,
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+     10.596309,
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    ]
   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -442.1781037652481,
+  "energy": -442.18022932535484,
   "odd_energy": 0.0,
-  "homo_energy": -7.0207,
-  "lumo_energy": -1.18,
+  "homo_energy": -7.0196,
+  "lumo_energy": -1.1841,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
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-    -13.1186,
-    -9.7823,
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+    -9.7863,
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+    -1.1841
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   ],
   "lambda_ii": null,
@@ -235,126 +238,126 @@
     {
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+     "Etot": -442.1802291212538
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-     "Etot": -442.17810376434005,
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+     "Etot": -442.18022932440897,
+     "delta_E": 1.531300875092861e-08
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    "empty": [
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@@ -368,44 +371,44 @@
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@@ -416,8 +419,8 @@
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@@ -429,44 +432,44 @@
      ],
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@@ -477,8 +480,8 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_dummy.json
similarity index 63%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_dummy.json
index 0a2335610..e711ac4fb 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_dummy.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": false,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 18.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
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@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": 623.2612272919147,
+  "energy": 611.8185850057705,
   "odd_energy": 0.0,
-  "homo_energy": 89.3052,
-  "lumo_energy": 62.1804,
+  "homo_energy": 89.9153,
+  "lumo_energy": 61.9735,
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   "mp2_energy": null,
   "eigenvalues": [
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   "lambda_ii": null,
@@ -235,14 +238,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 623.261227292347
+     "Etot": 611.8185850049865
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": 125.0834670232087
+     "Etot": 124.25492623198876
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@@ -256,44 +259,44 @@
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@@ -317,44 +320,44 @@
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@@ -365,8 +368,8 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_dummy_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_dummy_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_18d9-dft_nspin2_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin1.json
new file mode 100644
index 000000000..186a19bd1
--- /dev/null
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin1.json
@@ -0,0 +1,799 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nelec": 8,
+  "tot_charge": 0,
+  "ecutwfc": 20.0,
+  "nbnd": 5,
+  "ecutrho": 80.0,
+  "pseudopotentials": {
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
+  },
+  "ndr": 98,
+  "ndw": 98,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "do_outerloop_empty": true,
+  "empty_states_maxstep": 300,
+  "ibrav": 8,
+  "celldm(1)": 19.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
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+    "int64",
+    [
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+    "float64",
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+  "pbc": {
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+    "bool",
+    [
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+     false
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+  "__ase_objtype__": "atoms"
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+ "results": {
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+  "orbital_data": {
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+  "convergence": {
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+   ],
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+     "Etot": 3.421056930301662,
+     "delta_E": 0.5165883064713862
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+    {
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+    {
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+    },
+    {
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+     "delta_E": 2.91175041687311e-06
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+    {
+     "iteration": 48,
+     "eff iteration": 48,
+     "Etot": -2.3174876531891018,
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+    },
+    {
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+     "eff iteration": 49,
+     "Etot": -2.3174883249935427,
+     "delta_E": 1.2574775230592535e-06
+    },
+    {
+     "iteration": 50,
+     "eff iteration": 50,
+     "Etot": -2.3174887477713715,
+     "delta_E": 6.718044174287253e-07
+    },
+    {
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+     "eff iteration": 51,
+     "Etot": -2.3174889941016077,
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+    },
+    {
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+     "eff iteration": 52,
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+    {
+     "iteration": 53,
+     "eff iteration": 53,
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+    {
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+    {
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+     "Etot": -2.3174892442310973,
+     "delta_E": 3.8876509651703216e-08
+    }
+   ]
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      5,
+      5
+     ],
+     "complex128",
+     [
+      -13.611112568741845,
+      1.7288547920981994e-15,
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+      -12.038660057910587,
+      5.074454338581746e-16,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
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+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      -1.1587446297493813,
+      -3.726383139252579e-17
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true,
+   false
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin1_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin1_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2.json
similarity index 58%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2.json
index 7a0862d62..732be7012 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 19.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
     [
-     11.0,
+     10.52917721056384,
      0.0,
      0.0,
      0.0,
-     12.679125800000001,
+     11.157041523889252,
      0.0,
      0.0,
      0.0,
-     11.6559399
+     12.136432947566547
     ]
    ]
   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -442.12582888456416,
+  "energy": -442.1528985161678,
   "odd_energy": 0.0,
-  "homo_energy": -7.0109,
-  "lumo_energy": -1.151,
+  "homo_energy": -7.0121,
+  "lumo_energy": -1.1667,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -29.0259,
-    -13.1222,
-    -9.7927,
-    -7.0109,
-    -1.151
+    -29.0194,
+    -13.1136,
+    -9.7981,
+    -7.0121,
+    -1.1667
    ],
    [
-    -29.0259,
-    -13.1222,
-    -9.7927,
-    -7.0109,
-    -1.151
+    -29.0194,
+    -13.1136,
+    -9.7981,
+    -7.0121,
+    -1.1667
    ]
   ],
   "lambda_ii": null,
@@ -235,126 +238,126 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -442.12582860853115
+     "Etot": -442.1528983149919
     },
     {
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      "eff iteration": 2,
-     "Etot": -442.12582875947754
+     "Etot": -442.1528984318264
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -442.1258288442168,
-     "delta_E": 1.5094650609628257e-07
+     "Etot": -442.15289849074725,
+     "delta_E": 1.1683460828317697e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -442.125828874023,
-     "delta_E": 8.473914209500842e-08
+     "Etot": -442.1528985099579,
+     "delta_E": 5.892073532803304e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -442.12582888150587,
-     "delta_E": 2.980631648796023e-08
+     "Etot": -442.15289851416696,
+     "delta_E": 1.9210721391365663e-08
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -2.3018708545017117
+     "Etot": -2.3331797800905636
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -2.301889446976614
+     "Etot": -2.3332011090167866
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -2.3019314159380473,
-     "delta_E": 1.8592474889216646e-05
+     "Etot": -2.3332476995561175,
+     "delta_E": 2.1328926065574593e-05
     },
     {
      "iteration": 4,
      "eff iteration": 4,
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     {
      "iteration": 5,
      "eff iteration": 5,
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     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -2.30197005080508,
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     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -2.30197501219357,
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     {
      "iteration": 8,
      "eff iteration": 8,
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      "iteration": 9,
      "eff iteration": 9,
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     {
      "iteration": 10,
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -2.3019822627263933,
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -2.301982607034755,
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+     "delta_E": 5.435994937535896e-07
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -2.301982803366522,
-     "delta_E": 3.443083645422817e-07
+     "Etot": -2.333302075337408,
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -2.30198289729396,
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+     "Etot": -2.333302139811517,
+     "delta_E": 1.4684623370056482e-07
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -2.301982931804254,
-     "delta_E": 9.392742286206091e-08
+     "Etot": -2.333302165537975,
+     "delta_E": 6.447410033442717e-08
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     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -2.301982946994465,
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+     "Etot": -2.333302177592618,
+     "delta_E": 2.5726526950165515e-08
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    ]
   },
@@ -368,44 +371,44 @@
      ],
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@@ -416,8 +419,8 @@
       0.0,
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@@ -429,44 +432,44 @@
      ],
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@@ -477,8 +480,8 @@
       0.0,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_dummy.json
similarity index 62%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_dummy.json
index 7ec93e4be..b3a4ea4d1 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_dummy.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": false,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 19.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
     [
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+     12.136432947566547
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   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": 628.4556813715975,
+  "energy": 617.0809952716817,
   "odd_energy": 0.0,
-  "homo_energy": 88.3271,
-  "lumo_energy": 62.4068,
+  "homo_energy": 89.5112,
+  "lumo_energy": 62.0602,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    60.8374,
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-    62.1527,
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    ]
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   "lambda_ii": null,
@@ -235,14 +238,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 628.4556813708034
+     "Etot": 617.0809952709625
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": 124.96306695011727
+     "Etot": 124.22869172663533
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@@ -256,44 +259,44 @@
      ],
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@@ -304,8 +307,8 @@
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@@ -317,44 +320,44 @@
      ],
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@@ -365,8 +368,8 @@
       0.0,
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+      62.06017050335986,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_dummy_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_dummy_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_19d9-dft_nspin2_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin1.json
similarity index 53%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin1.json
index 7f674d281..12747c825 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin1.json
@@ -9,8 +9,8 @@
   "nbnd": 5,
   "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -25,7 +25,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 20.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
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+     "delta_E": 4.378265683011285e-07
     },
     {
      "iteration": 49,
      "eff iteration": 49,
-     "Etot": -2.2873712603976384,
-     "delta_E": 5.915621085473071e-07
+     "Etot": -2.2866536701787754,
+     "delta_E": 2.858298353861346e-07
     },
     {
      "iteration": 50,
      "eff iteration": 50,
-     "Etot": -2.287371451999251,
-     "delta_E": 2.3828278092259304e-07
+     "Etot": -2.2866537795900355,
+     "delta_E": 1.305416582566369e-07
     },
     {
      "iteration": 51,
      "eff iteration": 51,
-     "Etot": -2.2873715794649923,
-     "delta_E": 1.9160158943003737e-07
+     "Etot": -2.2866538403832606,
+     "delta_E": 1.094113577391707e-07
     },
     {
      "iteration": 52,
      "eff iteration": 52,
-     "Etot": -2.2873716479652972,
-     "delta_E": 1.274657795058617e-07
-    },
-    {
-     "iteration": 53,
-     "eff iteration": 53,
-     "Etot": -2.287371688127667,
-     "delta_E": 6.85002417024633e-08
+     "Etot": -2.2866538699854364,
+     "delta_E": 6.079323107054774e-08
     }
    ]
   },
@@ -683,44 +686,44 @@
      ],
      "complex128",
      [
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       0.0,
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@@ -731,8 +734,8 @@
       0.0,
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+      -1.1433269422722057,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin1_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin1_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2.json
similarity index 58%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2.json
index f5f4a01a6..eaa15f27c 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 20.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
     [
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    ]
   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -442.1156204250615,
+  "energy": -442.1780837022948,
   "odd_energy": 0.0,
-  "homo_energy": -7.0168,
-  "lumo_energy": -1.1328,
+  "homo_energy": -7.0064,
+  "lumo_energy": -1.1505,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
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-    -13.1203,
-    -9.7893,
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    ],
    [
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+    -29.0176,
+    -13.1324,
+    -9.7917,
+    -7.0064,
+    -1.1505
    ]
   ],
   "lambda_ii": null,
@@ -235,126 +238,126 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -442.1780835101146
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     {
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      "eff iteration": 2,
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+     "Etot": -442.17808362313883
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     {
      "iteration": 3,
      "eff iteration": 3,
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-     "delta_E": 1.216319715469562e-07
+     "Etot": -442.17808368425204,
+     "delta_E": 1.1302419249561802e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -442.115620419007,
-     "delta_E": 6.682955951081796e-08
+     "Etot": -442.1780836974623,
+     "delta_E": 6.111311409830412e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -442.11562042295066,
-     "delta_E": 1.5110862882305372e-08
+     "Etot": -442.1780837007089,
+     "delta_E": 1.3210247015670271e-08
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -2.2655349184785947
+     "Etot": -2.3009353632769143
     },
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      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -2.2655508144068546
+     "Etot": -2.300953462122347
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -2.2655836033423573,
-     "delta_E": 1.5895928301861063e-05
+     "Etot": -2.300994479608899,
+     "delta_E": 1.809884561129266e-05
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -2.2655971111315405,
-     "delta_E": 3.2788935457346607e-05
+     "Etot": -2.3010112130137563,
+     "delta_E": 4.101748640301666e-05
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     {
      "iteration": 5,
      "eff iteration": 5,
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+     "Etot": -2.3010243262612753,
+     "delta_E": 1.6733404826254086e-05
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     {
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      "eff iteration": 6,
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     {
      "iteration": 7,
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     {
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      "eff iteration": 8,
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     {
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      "eff iteration": 9,
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      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -2.2656215440785528,
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      "eff iteration": 11,
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+     "Etot": -2.3010421663112095,
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -2.265622440065884,
-     "delta_E": 5.482854520219763e-07
+     "Etot": -2.3010425248707165,
+     "delta_E": 5.645940394474967e-07
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -2.2656226362928877,
-     "delta_E": 3.477018514547358e-07
+     "Etot": -2.301042707253384,
+     "delta_E": 3.5855945191062667e-07
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -2.2656227511532276,
-     "delta_E": 1.9622689668727167e-07
+     "Etot": -2.3010427896323113,
+     "delta_E": 1.8238277772461309e-07
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -2.265622809335248,
-     "delta_E": 1.148605471718604e-07
+     "Etot": -2.3010428257410016,
+     "delta_E": 8.237869211017008e-08
     },
     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -2.2656228374348113,
-     "delta_E": 5.818200504540704e-08
+     "Etot": -2.3010428421355877,
+     "delta_E": 3.6108749880196225e-08
     }
    ]
   },
@@ -368,44 +371,44 @@
      ],
      "complex128",
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       0.0,
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-      -6.918369432543136e-16,
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@@ -416,8 +419,8 @@
       0.0,
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      ]
     ]
    },
@@ -429,56 +432,56 @@
      ],
      "complex128",
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_dummy.json
similarity index 62%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_dummy.json
index d558ff402..0962e158d 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_dummy.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": false,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 20.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
     [
-     10.0,
+     11.058354421127682,
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@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": 611.9981275723318,
+  "energy": 623.0674644752004,
   "odd_energy": 0.0,
-  "homo_energy": 90.0988,
-  "lumo_energy": 62.1772,
+  "homo_energy": 89.231,
+  "lumo_energy": 61.9017,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
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   "lambda_ii": null,
@@ -235,14 +238,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 611.9981275727783
+     "Etot": 623.0674644743164
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    ],
    "empty": [
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      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 124.41367978938622
+     "Etot": 124.0723615566964
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@@ -256,44 +259,44 @@
      ],
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@@ -304,8 +307,8 @@
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@@ -317,44 +320,44 @@
      ],
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@@ -365,8 +368,8 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_dummy_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_dummy_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-celldm1_20d9-dft_nspin2_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin1.json
similarity index 52%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin1.json
index d96a4b94f..582de3000 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin1.json
@@ -9,8 +9,8 @@
   "nbnd": 5,
   "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -25,7 +25,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 18.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -71,15 +74,15 @@
     ],
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@@ -99,19 +102,19 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -456.58320984204187,
   "odd_energy": 0.0,
-  "homo_energy": -7.1808,
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@@ -178,570 +181,558 @@
     {
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      "iteration": 61,
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-     "Etot": -2.0772148717424717,
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      "iteration": 62,
      "eff iteration": 62,
-     "Etot": -2.077214935467451,
-     "delta_E": 7.989577396980827e-08
+     "Etot": -2.1438729180212417,
+     "delta_E": 6.253352778949172e-08
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+     "Etot": -2.143872949753253,
+     "delta_E": 5.1091351704316426e-08
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   },
@@ -755,44 +746,44 @@
      ],
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@@ -803,8 +794,8 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin1_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin1_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2.json
similarity index 58%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2.json
index f249544ce..30935d5e6 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 18.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -77,11 +80,11 @@
      0.0,
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-     11.526478000000001,
+     10.596309,
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+     11.526478000000001
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    ]
   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -456.579990547572,
+  "energy": -456.5833053567203,
   "odd_energy": 0.0,
-  "homo_energy": -7.1851,
-  "lumo_energy": -1.0757,
+  "homo_energy": -7.185,
+  "lumo_energy": -1.0802,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -26.6405,
-    -13.2125,
-    -9.5955,
-    -7.1851,
-    -1.0757
+    -26.6414,
+    -13.2221,
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    ],
    [
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+    -26.6414,
+    -13.2221,
+    -9.5878,
+    -7.185,
+    -1.0802
    ]
   ],
   "lambda_ii": null,
@@ -235,126 +238,126 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -456.57999027857903
+     "Etot": -456.58330510213716
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     {
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      "eff iteration": 2,
-     "Etot": -456.57999044983524
+     "Etot": -456.5833052625502
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     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -456.5799905214929,
-     "delta_E": 1.712562204261983e-07
+     "Etot": -456.58330533210415,
+     "delta_E": 1.6041304256081132e-07
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -456.57999054216566,
-     "delta_E": 7.165785853641378e-08
+     "Etot": -456.58330535083945,
+     "delta_E": 6.955384003583201e-08
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     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -456.5799905462631,
-     "delta_E": 2.0672726159988335e-08
+     "Etot": -456.58330535461283,
+     "delta_E": 1.873527740193989e-08
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    ],
    "empty": [
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      "iteration": 1,
      "eff iteration": 1,
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      "eff iteration": 3,
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      "eff iteration": 4,
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      "eff iteration": 5,
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      "eff iteration": 7,
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      "iteration": 8,
      "eff iteration": 8,
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      "eff iteration": 9,
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     {
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      "eff iteration": 10,
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     {
      "iteration": 11,
      "eff iteration": 11,
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+     "delta_E": 8.839587436515594e-07
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -2.1514369066255674,
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -2.151437070690892,
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      "iteration": 14,
      "eff iteration": 14,
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+     "Etot": -2.160365348985091,
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -2.1514371612509215,
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      "eff iteration": 16,
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+     "Etot": -2.1603653865705432,
+     "delta_E": 2.5515517260724907e-08
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@@ -368,44 +371,44 @@
      ],
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@@ -416,8 +419,8 @@
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@@ -429,44 +432,44 @@
      ],
      "complex128",
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@@ -477,8 +480,8 @@
       0.0,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_dummy.json
similarity index 62%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_dummy.json
index 3d0726258..32145be9a 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_dummy.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": false,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 18.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -77,11 +80,11 @@
      0.0,
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-     11.526478000000001,
+     10.596309,
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+     11.526478000000001
     ]
    ]
   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": 874.7648159156823,
+  "energy": 874.3164806544238,
   "odd_energy": 0.0,
-  "homo_energy": 127.4045,
-  "lumo_energy": 94.1788,
+  "homo_energy": 127.2173,
+  "lumo_energy": 94.1078,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
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-    92.764,
-    94.4263,
-    127.4045,
-    95.6184
+    92.0438,
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    [
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+    93.5938,
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+    94.1078
    ]
   ],
   "lambda_ii": null,
@@ -235,14 +238,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 874.7648159169674
+     "Etot": 874.3164806535375
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": 189.79720235983126
+     "Etot": 189.7354889278979
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@@ -256,44 +259,44 @@
      ],
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@@ -304,8 +307,8 @@
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@@ -317,44 +320,44 @@
      ],
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@@ -365,8 +368,8 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_dummy_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_dummy_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_18d9-dft_nspin2_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin1.json
similarity index 52%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin1.json
index 11823b553..da090ffdd 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin1.json
@@ -5,12 +5,12 @@
   "esic_conv_thr": 8e-09,
   "nelec": 8,
   "tot_charge": 0,
-  "ecutwfc": 40.0,
+  "ecutwfc": 30.0,
   "nbnd": 5,
-  "ecutrho": 160.0,
+  "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -25,7 +25,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 19.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -71,15 +74,15 @@
     ],
     "float64",
     [
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+     10.52917721056384,
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-     11.6559399
+     12.136432947566547
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   },
@@ -99,19 +102,19 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -456.58457332013205,
   "odd_energy": 0.0,
-  "homo_energy": -7.2236,
-  "lumo_energy": -1.0117,
+  "homo_energy": -7.1854,
+  "lumo_energy": -1.0535,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
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+    -26.6406,
+    -13.2218,
+    -9.5872,
+    -7.1854,
+    -1.0535
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   ],
   "lambda_ii": null,
@@ -178,576 +181,558 @@
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      "iteration": 43,
      "eff iteration": 43,
-     "Etot": -2.0219483445659496,
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      "eff iteration": 44,
-     "Etot": -2.022502051741355,
-     "delta_E": 0.0011005172963623462
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      "iteration": 45,
      "eff iteration": 45,
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      "eff iteration": 46,
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      "eff iteration": 47,
-     "Etot": -2.023286119725294,
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     {
      "iteration": 48,
      "eff iteration": 48,
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      "eff iteration": 50,
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      "eff iteration": 52,
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     {
      "iteration": 53,
      "eff iteration": 53,
-     "Etot": -2.0234775813082004,
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+     "Etot": -2.107052643106434,
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      "iteration": 54,
      "eff iteration": 54,
-     "Etot": -2.023481444676534,
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+     "delta_E": 3.402855387991068e-06
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     {
      "iteration": 55,
      "eff iteration": 55,
-     "Etot": -2.023484277501869,
-     "delta_E": 3.863368340734392e-06
+     "Etot": -2.1070555836404123,
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     {
      "iteration": 56,
      "eff iteration": 56,
-     "Etot": -2.0234858074102253,
-     "delta_E": 2.8328254336943993e-06
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+     "delta_E": 1.17952137301826e-06
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     {
      "iteration": 57,
      "eff iteration": 57,
-     "Etot": -2.023486492067963,
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+     "Etot": -2.107056508893315,
+     "delta_E": 6.495340857511607e-07
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     {
      "iteration": 58,
      "eff iteration": 58,
-     "Etot": -2.0234868181153085,
-     "delta_E": 6.846576524603209e-07
+     "Etot": -2.10705662988955,
+     "delta_E": 2.757188381225606e-07
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     {
      "iteration": 59,
      "eff iteration": 59,
-     "Etot": -2.02348701183043,
-     "delta_E": 3.26047380101913e-07
+     "Etot": -2.107056671889504,
+     "delta_E": 1.209963624844352e-07
     },
     {
      "iteration": 60,
      "eff iteration": 60,
-     "Etot": -2.0234871092044617,
-     "delta_E": 1.9371499741770045e-07
+     "Etot": -2.107056706534222,
+     "delta_E": 4.1999825251309745e-08
     },
     {
      "iteration": 61,
      "eff iteration": 61,
-     "Etot": -2.023487138013426,
-     "delta_E": 9.737401113051726e-08
-    },
-    {
-     "iteration": 62,
-     "eff iteration": 62,
-     "Etot": -2.0234871620048867,
-     "delta_E": 2.880911247742821e-08
+     "Etot": -2.1070567176887125,
+     "delta_E": 3.4644793500036795e-08
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    ]
   },
@@ -761,44 +746,44 @@
      ],
      "complex128",
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@@ -809,8 +794,8 @@
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+      -1.0535283626673433,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin1_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin1_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2.json
similarity index 57%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2.json
index 30b37554c..0eb35be4b 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 19.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
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    ]
   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -456.5934051230713,
+  "energy": -456.5846704593302,
   "odd_energy": 0.0,
-  "homo_energy": -7.1811,
-  "lumo_energy": -1.0459,
+  "homo_energy": -7.1856,
+  "lumo_energy": -1.0615,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
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-    -13.2162,
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+    -1.0615
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   "lambda_ii": null,
@@ -235,126 +238,126 @@
     {
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+     "Etot": -456.58467017786
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+     "Etot": -456.58467045289524,
+     "delta_E": 7.529532408056356e-08
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-     "Etot": -456.59340512167785,
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+     "Etot": -456.58467045740247,
+     "delta_E": 2.142011483063723e-08
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    "empty": [
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+     "Etot": -2.122893082640089
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-     "Etot": -2.0917821942854635,
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@@ -368,44 +371,44 @@
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@@ -416,8 +419,8 @@
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@@ -429,44 +432,44 @@
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+      -5.2577797093020395,
+      1.4968832478489091,
+      -14.391063127928254,
+      -1.810724622270085e-16,
+      2.703368383154686,
+      -3.687311403038369,
+      -0.8726847232582471,
+      -1.340550589592472,
       0.0,
       0.0,
-      1.178702055170886,
-      -5.151923023779136,
-      0.21805169046929682,
-      4.339003384721871,
-      -13.076529304661737,
-      4.5935612820766134e-15,
-      -2.4957903909297796,
-      -1.3865087392946716,
+      2.333135623997943,
+      4.804222092673826,
+      2.703368383154686,
+      3.687311403038369,
+      -18.59666926815663,
+      -1.3268813016146164e-15,
+      -2.9592362017381793,
+      -0.42112096515320285,
       0.0,
       0.0,
-      -0.34538574334130484,
-      -2.203052064637068,
-      1.7144959057912337,
-      0.9177006128882348,
-      -2.4957903909297796,
-      1.3865087392946716,
-      -13.369196076278895,
-      2.2967806410383075e-15,
+      1.2501190921267458,
+      2.0022750823028796,
+      -0.8726847232582471,
+      1.340550589592472,
+      -2.9592362017381793,
+      0.42112096515320285,
+      -10.641790682399552,
+      -3.3116715087546574e-16,
       0.0,
       0.0,
       0.0,
@@ -477,8 +480,8 @@
       0.0,
       0.0,
       0.0,
-      -1.0458911439177312,
-      7.269186884057629e-16
+      -1.0614900548039157,
+      1.3725797710603227e-16
      ]
     ]
    }
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_dummy.json
new file mode 100644
index 000000000..5442153b8
--- /dev/null
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_dummy.json
@@ -0,0 +1,400 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "nbnd": 5,
+  "ecutrho": 120.0,
+  "pseudopotentials": {
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
+  },
+  "ndr": 50,
+  "ndw": 99,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": false,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "do_outerloop_empty": false,
+  "empty_states_maxstep": 300,
+  "ibrav": 8,
+  "celldm(1)": 19.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     5.0,
+     5.7632390000000004,
+     5.596309,
+     5.0,
+     6.526478000000001,
+     5.0,
+     5.0,
+     5.0,
+     5.0
+    ]
+   ]
+  },
+  "cell": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     10.52917721056384,
+     0.0,
+     0.0,
+     0.0,
+     11.157041523889252,
+     0.0,
+     0.0,
+     0.0,
+     12.136432947566547
+    ]
+   ]
+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": 879.525073883451,
+  "odd_energy": 0.0,
+  "homo_energy": 126.5851,
+  "lumo_energy": 95.1682,
+  "mp1_energy": null,
+  "mp2_energy": null,
+  "eigenvalues": [
+   [
+    92.5461,
+    93.3294,
+    94.5262,
+    126.2988,
+    95.1682
+   ],
+   [
+    92.4945,
+    92.994,
+    94.8997,
+    126.5851,
+    95.5249
+   ]
+  ],
+  "lambda_ii": null,
+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "centres": [
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ],
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ]
+   ],
+   "spreads": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 879.5250738821641
+    }
+   ],
+   "empty": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 190.6931124120468
+    }
+   ]
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      5,
+      5
+     ],
+     "complex128",
+     [
+      116.95154448228965,
+      2.950264150338223e-17,
+      10.86923829726862,
+      0.10722796499940468,
+      7.795024782490485,
+      -0.4656871120827896,
+      5.60961770300173,
+      0.05770207548186485,
+      0.0,
+      0.0,
+      10.86923829726862,
+      -0.10722796499940468,
+      98.99676748381589,
+      -1.9084521222500389e-16,
+      4.104784150826182,
+      -0.27748009502654436,
+      3.2800067096096237,
+      -0.34380996736710223,
+      0.0,
+      0.0,
+      7.795024782490485,
+      0.4656871120827896,
+      4.104784150826182,
+      0.27748009502654436,
+      95.94934322866523,
+      1.0620950941217607e-16,
+      2.5217718356667236,
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+      0.0,
+      5.60961770300173,
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+      3.2800067096096237,
+      0.34380996736710223,
+      2.5217718356667236,
+      -0.4108934208709676,
+      94.80277177851083,
+      1.1211003771285252e-16,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      95.16817293463733,
+      1.3866241506589654e-16
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      5,
+      5
+     ],
+     "complex128",
+     [
+      116.56531117378584,
+      -5.310475470608804e-17,
+      10.969350114609552,
+      -0.5293165238241674,
+      8.457844859816817,
+      -0.5219172398704287,
+      6.41795282940989,
+      0.027798292638342156,
+      0.0,
+      0.0,
+      10.969350114609552,
+      0.5293165238241674,
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+      1.1506030186319074e-16,
+      3.6255392294366113,
+      0.010232778180433885,
+      3.2763752703949436,
+      -0.8828066571619625,
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+      0.0,
+      8.457844859816817,
+      0.5219172398704287,
+      3.6255392294366113,
+      -0.010232778180433885,
+      95.56580167841568,
+      -2.4929732070357993e-16,
+      2.0052768994146577,
+      0.17328183711836304,
+      0.0,
+      0.0,
+      6.41795282940989,
+      -0.027798292638342156,
+      3.2763752703949436,
+      0.8828066571619625,
+      2.0052768994146577,
+      -0.17328183711836304,
+      95.66150085083443,
+      -1.6816505656927879e-16,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      95.5249394774094,
+      -3.304295848378811e-16
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_dummy_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_dummy_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_19d9-dft_nspin2_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin1.json
similarity index 50%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin1.json
index 9a92d8967..26bedd510 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin1.json
@@ -5,12 +5,12 @@
   "esic_conv_thr": 8e-09,
   "nelec": 8,
   "tot_charge": 0,
-  "ecutwfc": 40.0,
+  "ecutwfc": 30.0,
   "nbnd": 5,
-  "ecutrho": 160.0,
+  "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -25,7 +25,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 20.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -71,15 +74,15 @@
     ],
     "float64",
     [
-     10.0,
+     11.058354421127682,
      0.0,
      0.0,
      0.0,
-     11.526478000000001,
+     11.717774047778503,
      0.0,
      0.0,
      0.0,
-     10.596309
+     12.746387895133095
     ]
    ]
   },
@@ -99,19 +102,19 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.2521050284473,
+  "energy": -456.578589359946,
   "odd_energy": 0.0,
-  "homo_energy": -7.2203,
-  "lumo_energy": -1.04,
+  "homo_energy": -7.1818,
+  "lumo_energy": -1.0396,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -25.7622,
-    -13.1886,
-    -9.4469,
-    -7.2203,
-    -1.04
+    -26.6421,
+    -13.2214,
+    -9.5909,
+    -7.1818,
+    -1.0396
    ]
   ],
   "lambda_ii": null,
@@ -178,582 +181,546 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 1138.700087005412
+     "Etot": 884.3370648810551
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 397.00693090776906
+     "Etot": 335.35196873095805
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": 41.70568944609957,
-     "delta_E": 741.6931560976435
+     "Etot": -25.599948377715332,
+     "delta_E": 548.9850961501019
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -164.98627174231427,
-     "delta_E": 355.30124146167714
+     "Etot": -222.7952449797036,
+     "delta_E": 360.95191710866413
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -330.61368358122206,
-     "delta_E": 206.6919611884141
+     "Etot": -365.2726260910896,
+     "delta_E": 197.19529660198825
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -408.78764823559436,
-     "delta_E": 165.6274118389073
+     "Etot": -425.64472766425035,
+     "delta_E": 142.47738111138682
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -438.6859821043207,
-     "delta_E": 78.17396465437119
+     "Etot": -445.70047064897653,
+     "delta_E": 60.37210157316048
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -454.24286520986016,
-     "delta_E": 29.89833386872769
+     "Etot": -452.7154974787023,
+     "delta_E": 20.055742984726184
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -459.3312451718175,
-     "delta_E": 15.556883105539479
+     "Etot": -455.1853577239504,
+     "delta_E": 7.0150268297257945
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     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -461.92200811816616,
-     "delta_E": 5.088379961957305
+     "Etot": -456.097684375757,
+     "delta_E": 2.469860245248019
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -462.77995710951893,
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+     "Etot": -456.4032432112038,
+     "delta_E": 0.9123266518068202
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -463.0624372184705,
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+     "Etot": -456.5116363995124,
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -463.17918352777247,
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+     "Etot": -456.55139889546473,
+     "delta_E": 0.10839318830850336
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -463.2270342189353,
-     "delta_E": 0.1167463093017746
+     "Etot": -456.56749913216146,
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -463.24401827004084,
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+     "Etot": -456.5737526216334,
+     "delta_E": 0.016100236696824467
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     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -463.2495942745711,
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+     "Etot": -456.57654478007714,
+     "delta_E": 0.006253489471803168
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     {
      "iteration": 17,
      "eff iteration": 17,
-     "Etot": -463.2512873597491,
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+     "Etot": -456.5777386646188,
+     "delta_E": 0.002792158443935222
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     {
      "iteration": 18,
      "eff iteration": 18,
-     "Etot": -463.25182174580607,
-     "delta_E": 0.0016930851779721056
+     "Etot": -456.57824200734717,
+     "delta_E": 0.0011938845415459252
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     {
      "iteration": 19,
      "eff iteration": 19,
-     "Etot": -463.2520058694926,
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+     "Etot": -456.5784476454164,
+     "delta_E": 0.0005033427283406232
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     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -463.25207266513127,
-     "delta_E": 0.00018412368653660807
+     "Etot": -456.57853208842505,
+     "delta_E": 0.0002056380693040241
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     {
      "iteration": 21,
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@@ -815,8 +782,8 @@
       0.0,
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+      -1.0396019929192852,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin1_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin1_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2.json
similarity index 57%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2.json
index 2cc02229e..63c7232ab 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 20.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
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   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -456.5600328424385,
+  "energy": -456.57868391950495,
   "odd_energy": 0.0,
-  "homo_energy": -7.1864,
-  "lumo_energy": -1.0268,
+  "homo_energy": -7.182,
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+    -1.047
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   "lambda_ii": null,
@@ -235,126 +238,126 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -456.5786836496173
     },
     {
      "iteration": 2,
      "eff iteration": 2,
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+     "Etot": -456.57868382025964
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      "iteration": 3,
      "eff iteration": 3,
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-     "delta_E": 1.7172257703558942e-07
+     "Etot": -456.5786838920136,
+     "delta_E": 1.7064233890264075e-07
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -456.5600328348552,
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+     "Etot": -456.57868391281255,
+     "delta_E": 7.175385607230099e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -456.56003283980624,
-     "delta_E": 2.232421246974047e-08
+     "Etot": -456.57868391724645,
+     "delta_E": 2.0798886063648368e-08
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -2.053617258117014
+     "Etot": -2.093823011039871
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      "eff iteration": 2,
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+     "Etot": -2.093841793468464
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      "eff iteration": 3,
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     {
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      "eff iteration": 4,
-     "Etot": -2.053667948627661,
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      "eff iteration": 5,
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     {
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      "eff iteration": 7,
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     {
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      "eff iteration": 13,
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      "eff iteration": 14,
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+     "Etot": -2.093900080094062,
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -2.0536857515264373,
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+     "Etot": -2.0939001333804823,
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      "eff iteration": 16,
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+     "Etot": -2.0939001582247476,
+     "delta_E": 5.328633010574494e-08
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@@ -368,44 +371,44 @@
      ],
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@@ -416,8 +419,8 @@
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@@ -429,44 +432,44 @@
      ],
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@@ -477,8 +480,8 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_dummy.json
similarity index 62%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_dummy.json
index 56b123f6b..b69a5f745 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_dummy.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": false,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 20.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
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   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": 884.1063980250846,
+  "energy": 883.53218317962,
   "odd_energy": 0.0,
-  "homo_energy": 126.7118,
-  "lumo_energy": 94.8108,
+  "homo_energy": 126.3733,
+  "lumo_energy": 95.0777,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
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    ]
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   "lambda_ii": null,
@@ -235,14 +238,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 884.1063980259365
+     "Etot": 883.5321831801264
     }
    ],
    "empty": [
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      "eff iteration": 1,
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+     "Etot": 190.3105308552886
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@@ -256,44 +259,44 @@
      ],
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@@ -304,8 +307,8 @@
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+      95.2328673679787,
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    },
@@ -317,44 +320,44 @@
      ],
      "complex128",
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@@ -365,8 +368,8 @@
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+      95.07766348730992,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_dummy_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_dummy_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-celldm1_20d9-dft_nspin2_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin1.json
similarity index 52%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin1.json
index ddca8063e..01c7691c9 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin1.json
@@ -5,12 +5,12 @@
   "esic_conv_thr": 8e-09,
   "nelec": 8,
   "tot_charge": 0,
-  "ecutwfc": 30.0,
+  "ecutwfc": 40.0,
   "nbnd": 5,
-  "ecutrho": 120.0,
+  "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -25,7 +25,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 18.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -75,11 +78,11 @@
      0.0,
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@@ -99,19 +102,19 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -456.5798934791234,
+  "energy": -463.2530702380021,
   "odd_energy": 0.0,
-  "homo_energy": -7.1848,
-  "lumo_energy": -1.0675,
+  "homo_energy": -7.2204,
+  "lumo_energy": -1.0451,
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   "mp2_energy": null,
   "eigenvalues": [
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-    -13.2123,
-    -9.5952,
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+    -25.7621,
+    -13.1911,
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+    -1.0451
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   "lambda_ii": null,
@@ -178,510 +181,522 @@
     {
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      "eff iteration": 29,
-     "Etot": -2.1196629351568683,
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-     "Etot": -2.1350339930508135,
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+     "Etot": -2.090180292909192,
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     {
      "iteration": 48,
      "eff iteration": 48,
-     "Etot": -2.135034288074461,
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     {
      "iteration": 50,
      "eff iteration": 50,
-     "Etot": -2.1350345118252347,
-     "delta_E": 1.4202065968055032e-07
+     "Etot": -2.0901831995233646,
+     "delta_E": 7.795341295114436e-07
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     {
      "iteration": 51,
      "eff iteration": 51,
-     "Etot": -2.1350345549435774,
-     "delta_E": 8.173016192916448e-08
+     "Etot": -2.0901834792773433,
+     "delta_E": 4.70107102246423e-07
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     {
      "iteration": 52,
      "eff iteration": 52,
-     "Etot": -2.1350345755627314,
-     "delta_E": 4.311822856776039e-08
+     "Etot": -2.0901836283165416,
+     "delta_E": 2.7975385539568166e-07
+    },
+    {
+     "iteration": 53,
+     "eff iteration": 53,
+     "Etot": -2.0901836993684584,
+     "delta_E": 1.4903928012741297e-07
+    },
+    {
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+     "eff iteration": 54,
+     "Etot": -2.0901837288098153,
+     "delta_E": 7.105182575398916e-08
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+    {
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+     "eff iteration": 55,
+     "Etot": -2.09018374276218,
+     "delta_E": 2.9441507120948425e-08
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    ]
   },
@@ -695,44 +710,44 @@
      ],
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@@ -743,8 +758,8 @@
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+      -1.0450918750331588,
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    }
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin1_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin1_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2.json
similarity index 58%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2.json
index d77180e60..0cba4270f 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 18.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -77,11 +80,11 @@
      0.0,
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-     11.526478000000001,
+     10.596309,
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+     11.526478000000001
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    ]
   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.2521897946292,
+  "energy": -463.25315374973917,
   "odd_energy": 0.0,
-  "homo_energy": -7.2206,
-  "lumo_energy": -1.0475,
+  "homo_energy": -7.2207,
+  "lumo_energy": -1.0526,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -25.7625,
-    -13.1889,
-    -9.4472,
-    -7.2206,
-    -1.0475
+    -25.7623,
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    ],
    [
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-    -1.0475
+    -25.7623,
+    -13.1913,
+    -9.4452,
+    -7.2207,
+    -1.0526
    ]
   ],
   "lambda_ii": null,
@@ -235,126 +238,126 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -463.2531534246126
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     {
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      "eff iteration": 2,
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+     "Etot": -463.25315371994213,
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+     "Etot": -463.2531537455111,
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-     "Etot": -463.2521897937682,
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+     "Etot": -463.25315374869507,
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     {
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-     "Etot": -463.25218979510123,
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+     "Etot": -463.25315374979283,
+     "delta_E": 3.183966610764126e-09
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    ],
    "empty": [
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-     "Etot": -2.0950165638099962,
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+     "Etot": -2.105295519136022,
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-     "Etot": -2.0950166199620472,
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@@ -368,44 +371,44 @@
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@@ -416,8 +419,8 @@
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@@ -429,44 +432,44 @@
      ],
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@@ -477,8 +480,8 @@
       0.0,
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+      -1.0526478030913857,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_dummy.json
similarity index 63%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_dummy.json
index ad908bcf9..1f7ce672f 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_dummy.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": false,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 18.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -77,11 +80,11 @@
      0.0,
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+     10.596309,
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+     11.526478000000001
     ]
    ]
   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": 1139.9307087876396,
+  "energy": 1139.3247498492533,
   "odd_energy": 0.0,
-  "homo_energy": 163.505,
-  "lumo_energy": 126.893,
+  "homo_energy": 163.3653,
+  "lumo_energy": 126.8678,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
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   "lambda_ii": null,
@@ -235,14 +238,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 1139.9307087880761
+     "Etot": 1139.324749849554
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 254.3511387376709
+     "Etot": 254.28790131759666
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@@ -256,44 +259,44 @@
      ],
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@@ -304,7 +307,7 @@
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@@ -317,44 +320,44 @@
      ],
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@@ -365,8 +368,8 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_dummy_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_dummy_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_18d9-dft_nspin2_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin1.json
similarity index 53%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin1.json
index 0476276fc..b68f4c2ef 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin1.json
@@ -5,12 +5,12 @@
   "esic_conv_thr": 8e-09,
   "nelec": 8,
   "tot_charge": 0,
-  "ecutwfc": 20.0,
+  "ecutwfc": 40.0,
   "nbnd": 5,
-  "ecutrho": 80.0,
+  "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -25,7 +25,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 19.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -71,15 +74,15 @@
     ],
     "float64",
     [
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   },
@@ -99,19 +102,19 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -442.1155042324524,
+  "energy": -463.25534048647916,
   "odd_energy": 0.0,
-  "homo_energy": -7.0166,
-  "lumo_energy": -1.1262,
+  "homo_energy": -7.2233,
+  "lumo_energy": -1.0271,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
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-    -13.1201,
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   "lambda_ii": null,
@@ -178,492 +181,486 @@
     {
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-     "Etot": 629.2617995181611
+     "Etot": 1139.6465014794362
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     {
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-     "Etot": -17.218141372456124,
-     "delta_E": 355.57294570778
+     "Etot": 62.116818719468895,
+     "delta_E": 733.001966483724
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -194.9618249994389,
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+     "Etot": -176.6917335072965,
+     "delta_E": 344.52771627623474
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-     "Etot": -346.0498818326213,
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+     "Etot": -341.33681218199627,
+     "delta_E": 238.80855222676564
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-     "Etot": -410.9927273164377,
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+     "Etot": -419.3998555373008,
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-     "Etot": -430.52813312905784,
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+     "Etot": -458.75679237397657,
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-     "Etot": -440.7320706773233,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin1_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin1_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2.json
similarity index 57%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2.json
index 7d1d913da..308c8d6c5 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 19.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
     [
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     ]
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   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.2650452442186,
+  "energy": -463.2554227900308,
   "odd_energy": 0.0,
-  "homo_energy": -7.2229,
-  "lumo_energy": -1.0022,
+  "homo_energy": -7.2236,
+  "lumo_energy": -1.0342,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
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-    -13.1896,
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+    -13.1903,
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+    -1.0342
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   "lambda_ii": null,
@@ -235,120 +238,126 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -463.2554224639181
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -463.26504514946464
+     "Etot": -463.25542270783467
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     {
      "iteration": 3,
      "eff iteration": 3,
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-     "delta_E": 2.3066371063156985e-07
+     "Etot": -463.2554227611241,
+     "delta_E": 2.439163976454844e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -463.26504523732996,
-     "delta_E": 5.985132171319128e-08
+     "Etot": -463.2554227862381,
+     "delta_E": 5.3289459934773853e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -463.26504524184764,
-     "delta_E": 2.8013879113430278e-08
+     "Etot": -463.2554227895462,
+     "delta_E": 2.5114038140104227e-08
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -463.26504524362855,
-     "delta_E": 4.517781316357654e-09
+     "Etot": -463.2554227908123,
+     "delta_E": 3.3081930293107563e-09
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": -2.004292207936332
+     "Etot": -2.068382572409587
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      "eff iteration": 2,
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+     "Etot": -2.068403034562076
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     {
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      "eff iteration": 3,
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+     "Etot": -2.0684198068626136,
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     {
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      "eff iteration": 4,
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+     "Etot": -2.068429330217295,
+     "delta_E": 1.6772300555956423e-05
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     {
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      "eff iteration": 5,
-     "Etot": -2.004340069582806,
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+     "Etot": -2.0684349186314446,
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+     "Etot": -2.0684374643187193,
+     "delta_E": 5.588413991936716e-06
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     {
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      "eff iteration": 7,
-     "Etot": -2.004343303759182,
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     {
      "iteration": 8,
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      "iteration": 10,
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     {
      "iteration": 11,
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-     "Etot": -2.0043451155840057,
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+     "Etot": -2.06844210643577,
+     "delta_E": 4.3186022900089763e-07
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -2.0043452414959773,
-     "delta_E": 1.9847592959244128e-07
+     "Etot": -2.0684422949826327,
+     "delta_E": 2.7618179904870655e-07
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -2.0043453183226934,
-     "delta_E": 1.2591194023648444e-07
+     "Etot": -2.068442408267705,
+     "delta_E": 1.8854663159240363e-07
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -2.0043453727359375,
-     "delta_E": 7.682674398583425e-08
+     "Etot": -2.0684424732816877,
+     "delta_E": 1.1328509214312808e-07
+    },
+    {
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+     "eff iteration": 15,
+     "Etot": -2.068442505614254,
+     "delta_E": 6.501418616912548e-08
     }
    ]
   },
@@ -362,44 +371,44 @@
      ],
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@@ -410,8 +419,8 @@
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@@ -423,44 +432,44 @@
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@@ -471,8 +480,8 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_dummy.json
similarity index 62%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_dummy.json
index 0dd53c18c..2d8514a89 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_dummy.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": false,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 19.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
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@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": 1153.5692736422284,
+  "energy": 1140.8955341666986,
   "odd_energy": 0.0,
-  "homo_energy": 161.723,
-  "lumo_energy": 127.4433,
+  "homo_energy": 163.1402,
+  "lumo_energy": 126.6342,
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   "mp2_energy": null,
   "eigenvalues": [
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    ]
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   "lambda_ii": null,
@@ -235,14 +238,14 @@
     {
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-     "Etot": 1153.5692736421236
+     "Etot": 1140.8955341679177
     }
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@@ -256,44 +259,44 @@
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@@ -317,44 +320,44 @@
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_dummy_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_dummy_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_19d9-dft_nspin2_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin1.json
similarity index 52%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin1.json
index 06cb5b206..578740893 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin1.json
@@ -9,8 +9,8 @@
   "nbnd": 5,
   "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -25,7 +25,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 20.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -71,15 +74,15 @@
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@@ -99,19 +102,19 @@
   "__ase_objtype__": "atoms"
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  "results": {
-  "energy": -463.26497042107627,
+  "energy": -463.2318556717015,
   "odd_energy": 0.0,
-  "homo_energy": -7.2227,
-  "lumo_energy": -0.9958,
+  "homo_energy": -7.2244,
+  "lumo_energy": -1.0131,
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   "lambda_ii": null,
@@ -178,510 +181,528 @@
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      "iteration": 31,
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      "iteration": 32,
      "eff iteration": 32,
-     "Etot": -1.9765809163504269,
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      "iteration": 33,
      "eff iteration": 33,
-     "Etot": -1.9832026517658274,
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-     "Etot": -1.991585614539345,
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      "eff iteration": 50,
-     "Etot": -1.9915874577242,
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     {
      "iteration": 53,
      "eff iteration": 53,
-     "Etot": -1.9915885490285863,
-     "delta_E": 3.31425251123523e-07
+     "Etot": -2.0261389578910594,
+     "delta_E": 2.1786399084263803e-07
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     {
      "iteration": 54,
      "eff iteration": 54,
-     "Etot": -1.9915886973608332,
-     "delta_E": 2.3003066947896552e-07
+     "Etot": -2.0261390324592305,
+     "delta_E": 1.490432498140385e-07
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     {
      "iteration": 55,
      "eff iteration": 55,
-     "Etot": -1.9915887675784485,
-     "delta_E": 1.483323889066818e-07
+     "Etot": -2.0261390708863307,
+     "delta_E": 7.456823096146794e-08
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     {
      "iteration": 56,
      "eff iteration": 56,
-     "Etot": -1.9915888009295368,
-     "delta_E": 7.021755713819114e-08
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-    {
-     "iteration": 57,
-     "eff iteration": 57,
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-     "delta_E": 3.3351092568409395e-08
+     "Etot": -2.026139095063101,
+     "delta_E": 3.8427128437394094e-08
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   },
@@ -695,44 +716,44 @@
      ],
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@@ -743,8 +764,8 @@
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    }
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin1_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin1_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2.json
similarity index 57%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2.json
index ddc2fdb4c..b02027373 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": true,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 20.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
     "float64",
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    ]
   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.2547490252817,
+  "energy": -463.2319362690993,
   "odd_energy": 0.0,
-  "homo_energy": -7.2239,
-  "lumo_energy": -1.0186,
+  "homo_energy": -7.2247,
+  "lumo_energy": -1.0199,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -25.7628,
-    -13.1907,
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+    -25.7645,
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+    -1.0199
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   ],
   "lambda_ii": null,
@@ -235,126 +238,126 @@
     {
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+     "Etot": -463.2319362670664,
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-     "Etot": -463.254749026211,
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+     "Etot": -463.2319362682857,
+     "delta_E": 3.613587002998431e-09
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    "empty": [
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-     "Etot": -2.0371295414397026,
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@@ -368,44 +371,44 @@
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@@ -416,8 +419,8 @@
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@@ -429,44 +432,44 @@
      ],
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@@ -477,8 +480,8 @@
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+      -1.0198839801531379,
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_dummy.json
similarity index 62%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_dummy.json
index 9b2afcfb2..7cc0554b3 100644
--- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json
+++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_dummy.json
@@ -11,8 +11,8 @@
   "nbnd": 5,
   "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
@@ -27,7 +27,10 @@
   "maxiter": 300,
   "do_outerloop_empty": false,
   "empty_states_maxstep": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 20.897261258369284,
+  "celldm(2)": 1.0596309,
+  "celldm(3)": 1.1526478,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -73,15 +76,15 @@
     ],
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   },
@@ -101,26 +104,26 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": 1145.0155015318508,
+  "energy": 1144.5755020807533,
   "odd_energy": 0.0,
-  "homo_energy": 162.9226,
-  "lumo_energy": 127.1305,
+  "homo_energy": 162.6713,
+  "lumo_energy": 126.6653,
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   "mp2_energy": null,
   "eigenvalues": [
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@@ -235,14 +238,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 1145.0155015325656
+     "Etot": 1144.5755020812367
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": 254.4730539598454
+     "Etot": 254.25360616430393
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@@ -256,44 +259,44 @@
      ],
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@@ -317,56 +320,56 @@
      ],
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diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_dummy_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_dummy_metadata.json
diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_metadata.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_metadata.json
similarity index 100%
rename from tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_metadata.json
rename to tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-celldm1_20d9-dft_nspin2_metadata.json
diff --git a/tests/benchmarks/test_dftph_tio20-eps.json b/tests/benchmarks/test_dftph_tio20-eps.json
index b27ea31eb..eee884b14 100644
--- a/tests/benchmarks/test_dftph_tio20-eps.json
+++ b/tests/benchmarks/test_dftph_tio20-eps.json
@@ -3,8 +3,8 @@
   "tr2_ph": 1e-14,
   "fildyn": "tio2.dynG",
   "pseudopotentials": {
-   "Ti": "Ti.upf",
-   "O": "O.upf"
+   "O": "O.upf",
+   "Ti": "Ti.upf"
   },
   "__koopmans_name__": "PhSettingsDict",
   "__koopmans_module__": "koopmans.settings._ph"
@@ -123,15 +123,15 @@
     ],
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diff --git a/tests/benchmarks/test_dftph_tio20-scf.json b/tests/benchmarks/test_dftph_tio20-scf.json
index bab432ad6..2c0f4d5b4 100644
--- a/tests/benchmarks/test_dftph_tio20-scf.json
+++ b/tests/benchmarks/test_dftph_tio20-scf.json
@@ -10,8 +10,8 @@
    2
   ],
   "pseudopotentials": {
-   "Ti": "Ti.upf",
-   "O": "O.upf"
+   "O": "O.upf",
+   "Ti": "Ti.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbesol"
diff --git a/tests/benchmarks/test_run_convergence_ml.json b/tests/benchmarks/test_run_convergence_ml.json
index 858dd7463..8d9531bfd 100644
--- a/tests/benchmarks/test_run_convergence_ml.json
+++ b/tests/benchmarks/test_run_convergence_ml.json
@@ -10,606 +10,606 @@
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diff --git a/tests/benchmarks/test_run_trajectory_ml.json b/tests/benchmarks/test_run_trajectory_ml.json
index 5346b7ff1..e8d14fe28 100644
--- a/tests/benchmarks/test_run_trajectory_ml.json
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\ No newline at end of file
diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-final-ki_final.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-final-ki_final.json
index 0e6bf9c99..265c77be0 100644
--- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-final-ki_final.json
+++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-final-ki_final.json
@@ -2077,14 +2077,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -15509.177184695121
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": 584.2790532116552
+     "Etot": 584.2790532166348
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    ]
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@@ -2098,150 +2098,150 @@
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diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_init.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_init.json
index 59ff9e30b..7d56eb45e 100644
--- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_init.json
+++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-dft_init.json
@@ -2074,37 +2074,37 @@
     {
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+     "Etot": -15509.177184695121
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+     "Etot": -15509.177186698918,
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    "empty": [
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+     "Etot": 464.6145849189945
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diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-emp-ki.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-emp-ki.json
index cf04cad1f..d831a74d1 100644
--- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-emp-ki.json
+++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-emp-ki.json
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diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-occ-ki.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-occ-ki.json
index 6e83709e0..a17b52d9d 100644
--- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-occ-ki.json
+++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-occ-ki.json
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diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_1-wann.json
index 7a9a97aeb..4b538a28e 100644
--- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_1-wann.json
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diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_2-wann.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_2-wann.json
index 816c0c2ed..59262cb19 100644
--- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_2-wann.json
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diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_3-wann.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_3-wann.json
index 4aa889b54..01b5777e9 100644
--- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_3-wann.json
+++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_3-wann.json
@@ -3696,24 +3696,24 @@
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@@ -8163,7 +8163,7 @@
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diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json
index b2ca4d553..0cd6bb396 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json
index 173c26f7c..ba70c48d8 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json
index 8d58b38e5..fdf592a45 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json
index 7fe625424..8dde9d0fd 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json
index 98497532c..9595893ab 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json
index 2cfd50e1b..ca0e50419 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json
@@ -11,8 +11,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json
index 07080770c..6c0af51d2 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json
@@ -11,8 +11,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json
index 2d95e3f29..ea9d18107 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json
index 60a5c2dde..465f50c4f 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1.json
index 3ab9fd184..86c0dc90f 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json
index 69ec6adee..25a625691 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json
index 712c2d5cb..70669774e 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json
index 44022959e..02d46a7bf 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json
@@ -14,8 +14,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json
index 25cfda006..99b100c25 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json
@@ -11,8 +11,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json
index 696e689c5..856417286 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2_dummy.json
index 108bab931..ac95c4121 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2_dummy.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json
index 37c54e3ab..fc91b88e9 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-kipz.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-kipz.json
index a09923a6e..bd7e2e247 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-kipz.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-kipz.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json
index 15d4cde4c..a13786f16 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json
index 76daa88e8..b586df64f 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_n+1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_n+1.json
index 048139254..353b385ee 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_n+1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_print.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_print.json
index d89957575..82150440e 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_print.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-kipz_print.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json
index 63106d9c7..5c225e061 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json
@@ -11,8 +11,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1_dummy.json
index 1028561e4..efc9797a0 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1_dummy.json
@@ -11,8 +11,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json
index f60e8dc0b..7f8d28194 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json
index 9d491a414..759fcecf7 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_4-kipz_n-1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_4-kipz_n-1.json
index 5d50995d7..718bf5cc6 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_4-kipz_n-1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_4-kipz_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_n+1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_n+1.json
index e156a5bd4..c67de5f75 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_n+1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json
index 32cb7fbed..3646877b0 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-final-kipz_final.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-final-kipz_final.json
index 93b83a6c0..f3c3a534d 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-final-kipz_final.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-final-kipz_final.json
@@ -14,8 +14,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-pkipz-final-pkipz_final.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-pkipz-final-pkipz_final.json
index c6cd2e5db..c7edf7daa 100644
--- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-pkipz-final-pkipz_final.json
+++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-pkipz-final-pkipz_final.json
@@ -14,8 +14,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-ki.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-ki.json
index abba952aa..8407c5a11 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-ki.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-ki.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_4-dft_n-1.json
index 643196e3b..d36e7e342 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json
index 21f401b22..6a5bcd124 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json
index 2cce8b461..f5692e21f 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 20.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json
index 31efc2002..a5b8705a0 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json
index 906b22902..ddd7057ed 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json
@@ -14,8 +14,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json
index 5562caedb..67c918e15 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json
@@ -11,8 +11,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json
index bf779fef9..728f51d2e 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json
index 108d61e33..6d21f2b55 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json
index 4590af5bc..24e81f47a 100644
--- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json
+++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json
@@ -13,8 +13,8 @@
   "ecutwfc": 20.0,
   "nbnd": 5,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.2.upf",
-   "O": "O_ONCV_PBE-1.2.upf"
+   "O": "O_ONCV_PBE-1.2.upf",
+   "H": "H_ONCV_PBE-1.2.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe"
diff --git a/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-hamiltonian-kc.json b/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-hamiltonian-kc.json
index dfacfff7a..169baf5ff 100644
--- a/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-hamiltonian-kc.json
+++ b/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-hamiltonian-kc.json
@@ -297,16 +297,16 @@
  "skip_qc": false,
  "alphas": [
   [
-   0.62714039,
+   0.62714024,
    0.69970992,
    0.74556983,
    0.75413537,
-   0.69159055,
-   0.71895278,
-   0.75392571,
+   0.69159042,
+   0.71895273,
+   0.75392572,
    0.77489743,
-   0.7482113,
-   0.77532901
+   0.74821131,
+   0.775329
   ]
  ],
  "kpts": null,
diff --git a/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-init-kc_metadata.json b/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-init-kc_metadata.json
index 52380c923..6b2681bc3 100644
--- a/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-init-kc_metadata.json
+++ b/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-init-kc_metadata.json
@@ -1 +1 @@
-{"output_files": ["../TMP/kcw/q1/kc.save/charge-density.dat", "../TMP/kcw/q1/rhowann_iwann_1.dat", "../TMP/kcw/q1/rhowann_iwann_10.dat", "../TMP/kcw/q1/rhowann_iwann_2.dat", "../TMP/kcw/q1/rhowann_iwann_3.dat", "../TMP/kcw/q1/rhowann_iwann_4.dat", "../TMP/kcw/q1/rhowann_iwann_5.dat", "../TMP/kcw/q1/rhowann_iwann_6.dat", "../TMP/kcw/q1/rhowann_iwann_7.dat", "../TMP/kcw/q1/rhowann_iwann_8.dat", "../TMP/kcw/q1/rhowann_iwann_9.dat", "../TMP/kcw/qlist.txt", "../TMP/kcw/wfc_wann_up_ik1.dat", "kc.w2ko"]}
\ No newline at end of file
+{"output_files": ["../TMP/kcw/q1/kc.save/charge-density.dat", "../TMP/kcw/q1/rhowann_iwann_1.dat", "../TMP/kcw/q1/rhowann_iwann_10.dat", "../TMP/kcw/q1/rhowann_iwann_2.dat", "../TMP/kcw/q1/rhowann_iwann_3.dat", "../TMP/kcw/q1/rhowann_iwann_4.dat", "../TMP/kcw/q1/rhowann_iwann_5.dat", "../TMP/kcw/q1/rhowann_iwann_6.dat", "../TMP/kcw/q1/rhowann_iwann_7.dat", "../TMP/kcw/q1/rhowann_iwann_8.dat", "../TMP/kcw/q1/rhowann_iwann_9.dat", "../TMP/kcw/qlist.txt", "../TMP/kcw/sh.txt", "../TMP/kcw/wfc_wann_up_ik1.dat", "kc.w2ko"]}
\ No newline at end of file
diff --git a/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-screening-kc.json b/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-screening-kc.json
index a5850dd46..85309a501 100644
--- a/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-screening-kc.json
+++ b/tests/benchmarks/test_singlepoint_ozone_ki_dfpt0-screening-kc.json
@@ -92,16 +92,16 @@
   "job_done": true,
   "alphas": [
    [
-    0.62714039,
+    0.62714024,
     0.69970992,
     0.74556983,
     0.75413537,
-    0.69159055,
-    0.71895278,
-    0.75392571,
+    0.69159042,
+    0.71895273,
+    0.75392572,
     0.77489743,
-    0.7482113,
-    0.77532901
+    0.74821131,
+    0.775329
    ]
   ],
   "orbital_data": {
diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-hamiltonian-kc.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-hamiltonian-kc.json
index 2df2f9678..f81c4c2ee 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-hamiltonian-kc.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-hamiltonian-kc.json
@@ -306,7 +306,7 @@
     5.3896,
     5.3896,
     8.288,
-    10.1655,
+    10.1654,
     10.4906,
     10.4906
    ],
@@ -338,7 +338,7 @@
     6.6233,
     9.7352,
     13.4019,
-    13.4019
+    13.402
    ],
    [
     -4.2541,
@@ -438,7 +438,7 @@
     6.6233,
     9.7352,
     13.4019,
-    13.4019
+    13.402
    ],
    [
     -5.1101,
@@ -466,7 +466,7 @@
     5.3896,
     5.3896,
     8.288,
-    10.1655,
+    10.1654,
     10.4906,
     10.4906
    ],
@@ -600,7 +600,7 @@
     4.6713,
     4.6713,
     8.3386,
-    10.0549,
+    10.0548,
     10.0549,
     14.4283
    ],
@@ -610,7 +610,7 @@
     4.6713,
     4.6713,
     8.3386,
-    10.0548,
+    10.0549,
     10.0549,
     14.4283
    ],
@@ -630,7 +630,7 @@
     4.6713,
     4.6713,
     8.3386,
-    10.0548,
+    10.0549,
     10.0549,
     14.4283
    ],
@@ -891,7 +891,7 @@
       5.3896,
       5.3896,
       8.288,
-      10.1655,
+      10.1654,
       10.4906,
       10.4906,
       -5.4585,
@@ -917,7 +917,7 @@
       6.6233,
       9.7352,
       13.4019,
-      13.4019,
+      13.402,
       -4.2541,
       1.4127,
       3.8339,
@@ -997,7 +997,7 @@
       6.6233,
       9.7352,
       13.4019,
-      13.4019,
+      13.402,
       -5.1101,
       3.2959,
       4.6445,
@@ -1019,7 +1019,7 @@
       5.3896,
       5.3896,
       8.288,
-      10.1655,
+      10.1654,
       10.4906,
       10.4906,
       -5.9524,
@@ -1073,14 +1073,14 @@
  "skip_qc": false,
  "alphas": [
   [
-   0.14357807,
-   0.14357807,
-   0.14357807,
-   0.14357807,
-   0.09079423,
-   0.09079423,
-   0.09079423,
-   0.09079423
+   0.14357812,
+   0.14357812,
+   0.14357812,
+   0.14357812,
+   0.09079427,
+   0.09079427,
+   0.09079427,
+   0.09079427
   ]
  ],
  "kpts": null,
diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-emp-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-emp-ki.json
index bf2fed255..1f5ae8e2d 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-emp-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-emp-ki.json
@@ -482,98 +482,98 @@
      ],
      "float64",
      [
-      9.328388744144734,
-      9.335234195766311,
-      9.335239038725712,
-      10.24227802136328,
-      8.905120301065303,
-      9.448562506432157,
-      9.450536125063719,
-      10.680198075404338,
-      8.33606509703056,
-      9.7929918240776,
-      9.795108858909254,
-      11.227806394203258,
-      7.944536741512627,
-      10.358476525983557,
-      10.360935107349801,
-      11.429566524812063,
-      7.78129714622858,
-      11.117952473704737,
-      11.125134333135485,
-      11.132534715540984,
-      7.816898046243839,
-      10.35801074059194,
-      12.044050764487833,
-      12.048051865053388,
-      7.958099722922849,
-      9.330891912352314,
-      13.0737271001608,
-      13.078508238230988,
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-occ-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-occ-ki.json
index c10d49063..b824ccef5 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-occ-ki.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_1-wann.json
index fbb9d7db0..828884a31 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_1-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_1-wann.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_2-wann.json
index 6265b760a..1e6f9ec05 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_2-wann.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-screening-kc.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-screening-kc.json
index 66b6d1376..a614fe6de 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-screening-kc.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-screening-kc.json
@@ -85,14 +85,14 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_1-wann.json
index ae5b1e072..ea1e0db3b 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_1-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_1-wann.json
@@ -1753,7 +1753,7 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_2-wann.json
index dba012c2c..2f63afd70 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_2-wann.json
@@ -859,31 +859,31 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-kc_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-kc_metadata.json
index 84dd5e4fe..97dd5a8fe 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-kc_metadata.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-kc_metadata.json
@@ -1 +1 @@
-{"output_files": ["../TMP/kcw/q1/kc.save/charge-density.dat", "../TMP/kcw/q1/rhowann_iwann_1.dat", "../TMP/kcw/q1/rhowann_iwann_2.dat", "../TMP/kcw/q1/rhowann_iwann_3.dat", "../TMP/kcw/q1/rhowann_iwann_4.dat", "../TMP/kcw/q1/rhowann_iwann_5.dat", "../TMP/kcw/q1/rhowann_iwann_6.dat", "../TMP/kcw/q1/rhowann_iwann_7.dat", "../TMP/kcw/q1/rhowann_iwann_8.dat", "../TMP/kcw/q2/kc.save/charge-density.dat", "../TMP/kcw/q2/rhowann_iwann_1.dat", "../TMP/kcw/q2/rhowann_iwann_2.dat", "../TMP/kcw/q2/rhowann_iwann_3.dat", "../TMP/kcw/q2/rhowann_iwann_4.dat", "../TMP/kcw/q2/rhowann_iwann_5.dat", "../TMP/kcw/q2/rhowann_iwann_6.dat", "../TMP/kcw/q2/rhowann_iwann_7.dat", "../TMP/kcw/q2/rhowann_iwann_8.dat", "../TMP/kcw/q3/kc.save/charge-density.dat", "../TMP/kcw/q3/rhowann_iwann_1.dat", "../TMP/kcw/q3/rhowann_iwann_2.dat", "../TMP/kcw/q3/rhowann_iwann_3.dat", "../TMP/kcw/q3/rhowann_iwann_4.dat", "../TMP/kcw/q3/rhowann_iwann_5.dat", "../TMP/kcw/q3/rhowann_iwann_6.dat", "../TMP/kcw/q3/rhowann_iwann_7.dat", "../TMP/kcw/q3/rhowann_iwann_8.dat", "../TMP/kcw/q4/kc.save/charge-density.dat", "../TMP/kcw/q4/rhowann_iwann_1.dat", "../TMP/kcw/q4/rhowann_iwann_2.dat", "../TMP/kcw/q4/rhowann_iwann_3.dat", "../TMP/kcw/q4/rhowann_iwann_4.dat", "../TMP/kcw/q4/rhowann_iwann_5.dat", "../TMP/kcw/q4/rhowann_iwann_6.dat", "../TMP/kcw/q4/rhowann_iwann_7.dat", "../TMP/kcw/q4/rhowann_iwann_8.dat", "../TMP/kcw/q5/kc.save/charge-density.dat", "../TMP/kcw/q5/rhowann_iwann_1.dat", "../TMP/kcw/q5/rhowann_iwann_2.dat", "../TMP/kcw/q5/rhowann_iwann_3.dat", "../TMP/kcw/q5/rhowann_iwann_4.dat", "../TMP/kcw/q5/rhowann_iwann_5.dat", "../TMP/kcw/q5/rhowann_iwann_6.dat", "../TMP/kcw/q5/rhowann_iwann_7.dat", "../TMP/kcw/q5/rhowann_iwann_8.dat", "../TMP/kcw/q6/kc.save/charge-density.dat", "../TMP/kcw/q6/rhowann_iwann_1.dat", "../TMP/kcw/q6/rhowann_iwann_2.dat", "../TMP/kcw/q6/rhowann_iwann_3.dat", "../TMP/kcw/q6/rhowann_iwann_4.dat", "../TMP/kcw/q6/rhowann_iwann_5.dat", "../TMP/kcw/q6/rhowann_iwann_6.dat", "../TMP/kcw/q6/rhowann_iwann_7.dat", "../TMP/kcw/q6/rhowann_iwann_8.dat", "../TMP/kcw/q7/kc.save/charge-density.dat", "../TMP/kcw/q7/rhowann_iwann_1.dat", "../TMP/kcw/q7/rhowann_iwann_2.dat", "../TMP/kcw/q7/rhowann_iwann_3.dat", "../TMP/kcw/q7/rhowann_iwann_4.dat", "../TMP/kcw/q7/rhowann_iwann_5.dat", "../TMP/kcw/q7/rhowann_iwann_6.dat", "../TMP/kcw/q7/rhowann_iwann_7.dat", "../TMP/kcw/q7/rhowann_iwann_8.dat", "../TMP/kcw/q8/kc.save/charge-density.dat", "../TMP/kcw/q8/rhowann_iwann_1.dat", "../TMP/kcw/q8/rhowann_iwann_2.dat", "../TMP/kcw/q8/rhowann_iwann_3.dat", "../TMP/kcw/q8/rhowann_iwann_4.dat", "../TMP/kcw/q8/rhowann_iwann_5.dat", "../TMP/kcw/q8/rhowann_iwann_6.dat", "../TMP/kcw/q8/rhowann_iwann_7.dat", "../TMP/kcw/q8/rhowann_iwann_8.dat", "../TMP/kcw/qlist.txt", "../TMP/kcw/wfc_wann_up_ik1.dat", "../TMP/kcw/wfc_wann_up_ik2.dat", "../TMP/kcw/wfc_wann_up_ik3.dat", "../TMP/kcw/wfc_wann_up_ik4.dat", "../TMP/kcw/wfc_wann_up_ik5.dat", "../TMP/kcw/wfc_wann_up_ik6.dat", "../TMP/kcw/wfc_wann_up_ik7.dat", "../TMP/kcw/wfc_wann_up_ik8.dat", "kc.w2ko"]}
\ No newline at end of file
+{"output_files": ["../TMP/kcw/q1/kc.save/charge-density.dat", "../TMP/kcw/q1/rhowann_iwann_1.dat", "../TMP/kcw/q1/rhowann_iwann_2.dat", "../TMP/kcw/q1/rhowann_iwann_3.dat", "../TMP/kcw/q1/rhowann_iwann_4.dat", "../TMP/kcw/q1/rhowann_iwann_5.dat", "../TMP/kcw/q1/rhowann_iwann_6.dat", "../TMP/kcw/q1/rhowann_iwann_7.dat", "../TMP/kcw/q1/rhowann_iwann_8.dat", "../TMP/kcw/q2/kc.save/charge-density.dat", "../TMP/kcw/q2/rhowann_iwann_1.dat", "../TMP/kcw/q2/rhowann_iwann_2.dat", "../TMP/kcw/q2/rhowann_iwann_3.dat", "../TMP/kcw/q2/rhowann_iwann_4.dat", "../TMP/kcw/q2/rhowann_iwann_5.dat", "../TMP/kcw/q2/rhowann_iwann_6.dat", "../TMP/kcw/q2/rhowann_iwann_7.dat", "../TMP/kcw/q2/rhowann_iwann_8.dat", "../TMP/kcw/q3/kc.save/charge-density.dat", "../TMP/kcw/q3/rhowann_iwann_1.dat", "../TMP/kcw/q3/rhowann_iwann_2.dat", "../TMP/kcw/q3/rhowann_iwann_3.dat", "../TMP/kcw/q3/rhowann_iwann_4.dat", "../TMP/kcw/q3/rhowann_iwann_5.dat", "../TMP/kcw/q3/rhowann_iwann_6.dat", "../TMP/kcw/q3/rhowann_iwann_7.dat", "../TMP/kcw/q3/rhowann_iwann_8.dat", "../TMP/kcw/q4/kc.save/charge-density.dat", "../TMP/kcw/q4/rhowann_iwann_1.dat", "../TMP/kcw/q4/rhowann_iwann_2.dat", "../TMP/kcw/q4/rhowann_iwann_3.dat", "../TMP/kcw/q4/rhowann_iwann_4.dat", "../TMP/kcw/q4/rhowann_iwann_5.dat", "../TMP/kcw/q4/rhowann_iwann_6.dat", "../TMP/kcw/q4/rhowann_iwann_7.dat", "../TMP/kcw/q4/rhowann_iwann_8.dat", "../TMP/kcw/q5/kc.save/charge-density.dat", "../TMP/kcw/q5/rhowann_iwann_1.dat", "../TMP/kcw/q5/rhowann_iwann_2.dat", "../TMP/kcw/q5/rhowann_iwann_3.dat", "../TMP/kcw/q5/rhowann_iwann_4.dat", "../TMP/kcw/q5/rhowann_iwann_5.dat", "../TMP/kcw/q5/rhowann_iwann_6.dat", "../TMP/kcw/q5/rhowann_iwann_7.dat", "../TMP/kcw/q5/rhowann_iwann_8.dat", "../TMP/kcw/q6/kc.save/charge-density.dat", "../TMP/kcw/q6/rhowann_iwann_1.dat", "../TMP/kcw/q6/rhowann_iwann_2.dat", "../TMP/kcw/q6/rhowann_iwann_3.dat", "../TMP/kcw/q6/rhowann_iwann_4.dat", "../TMP/kcw/q6/rhowann_iwann_5.dat", "../TMP/kcw/q6/rhowann_iwann_6.dat", "../TMP/kcw/q6/rhowann_iwann_7.dat", "../TMP/kcw/q6/rhowann_iwann_8.dat", "../TMP/kcw/q7/kc.save/charge-density.dat", "../TMP/kcw/q7/rhowann_iwann_1.dat", "../TMP/kcw/q7/rhowann_iwann_2.dat", "../TMP/kcw/q7/rhowann_iwann_3.dat", "../TMP/kcw/q7/rhowann_iwann_4.dat", "../TMP/kcw/q7/rhowann_iwann_5.dat", "../TMP/kcw/q7/rhowann_iwann_6.dat", "../TMP/kcw/q7/rhowann_iwann_7.dat", "../TMP/kcw/q7/rhowann_iwann_8.dat", "../TMP/kcw/q8/kc.save/charge-density.dat", "../TMP/kcw/q8/rhowann_iwann_1.dat", "../TMP/kcw/q8/rhowann_iwann_2.dat", "../TMP/kcw/q8/rhowann_iwann_3.dat", "../TMP/kcw/q8/rhowann_iwann_4.dat", "../TMP/kcw/q8/rhowann_iwann_5.dat", "../TMP/kcw/q8/rhowann_iwann_6.dat", "../TMP/kcw/q8/rhowann_iwann_7.dat", "../TMP/kcw/q8/rhowann_iwann_8.dat", "../TMP/kcw/qlist.txt", "../TMP/kcw/sh.txt", "../TMP/kcw/wfc_wann_up_ik1.dat", "../TMP/kcw/wfc_wann_up_ik2.dat", "../TMP/kcw/wfc_wann_up_ik3.dat", "../TMP/kcw/wfc_wann_up_ik4.dat", "../TMP/kcw/wfc_wann_up_ik5.dat", "../TMP/kcw/wfc_wann_up_ik6.dat", "../TMP/kcw/wfc_wann_up_ik7.dat", "../TMP/kcw/wfc_wann_up_ik8.dat", "kc.w2ko"]}
\ No newline at end of file
diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-hamiltonian-kc.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-hamiltonian-kc.json
index 2df2f9678..f81c4c2ee 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-hamiltonian-kc.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-hamiltonian-kc.json
@@ -306,7 +306,7 @@
     5.3896,
     5.3896,
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-    10.1655,
+    10.1654,
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     10.4906
    ],
@@ -338,7 +338,7 @@
     6.6233,
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     13.4019,
-    13.4019
+    13.402
    ],
    [
     -4.2541,
@@ -438,7 +438,7 @@
     6.6233,
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-    13.4019
+    13.402
    ],
    [
     -5.1101,
@@ -466,7 +466,7 @@
     5.3896,
     5.3896,
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-    10.1655,
+    10.1654,
     10.4906,
     10.4906
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@@ -600,7 +600,7 @@
     4.6713,
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-    10.0549,
+    10.0548,
     10.0549,
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    ],
@@ -610,7 +610,7 @@
     4.6713,
     4.6713,
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-    10.0548,
+    10.0549,
     10.0549,
     14.4283
    ],
@@ -630,7 +630,7 @@
     4.6713,
     4.6713,
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-    10.0548,
+    10.0549,
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    ],
@@ -891,7 +891,7 @@
       5.3896,
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+      10.1654,
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@@ -917,7 +917,7 @@
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+      13.402,
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       1.4127,
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@@ -997,7 +997,7 @@
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-      13.4019,
+      13.402,
       -5.1101,
       3.2959,
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@@ -1019,7 +1019,7 @@
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-      10.1655,
+      10.1654,
       10.4906,
       10.4906,
       -5.9524,
@@ -1073,14 +1073,14 @@
  "skip_qc": false,
  "alphas": [
   [
-   0.14357807,
-   0.14357807,
-   0.14357807,
-   0.14357807,
-   0.09079423,
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+   0.09079427,
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  "kpts": null,
diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-emp-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-emp-ki.json
index bf2fed255..1f5ae8e2d 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-emp-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-emp-ki.json
@@ -482,98 +482,98 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-occ-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-occ-ki.json
index c10d49063..b824ccef5 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-occ-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-occ-ki.json
@@ -482,98 +482,98 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-block_1-wann.json
index fbb9d7db0..828884a31 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-block_1-wann.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-block_2-wann.json
index 6265b760a..1e6f9ec05 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-postproc-wannier-block_2-wann.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-screening-kc.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-screening-kc.json
index 66b6d1376..a614fe6de 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-screening-kc.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-screening-kc.json
@@ -85,14 +85,14 @@
   "job_done": true,
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_1-wann.json
index ae5b1e072..ea1e0db3b 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_1-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_1-wann.json
@@ -1753,7 +1753,7 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_2-wann.json
index dba012c2c..2f63afd70 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_2-wann.json
@@ -859,31 +859,31 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-kc_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-kc_metadata.json
index 84dd5e4fe..97dd5a8fe 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-kc_metadata.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-kc_metadata.json
@@ -1 +1 @@
-{"output_files": ["../TMP/kcw/q1/kc.save/charge-density.dat", "../TMP/kcw/q1/rhowann_iwann_1.dat", "../TMP/kcw/q1/rhowann_iwann_2.dat", "../TMP/kcw/q1/rhowann_iwann_3.dat", "../TMP/kcw/q1/rhowann_iwann_4.dat", "../TMP/kcw/q1/rhowann_iwann_5.dat", "../TMP/kcw/q1/rhowann_iwann_6.dat", "../TMP/kcw/q1/rhowann_iwann_7.dat", "../TMP/kcw/q1/rhowann_iwann_8.dat", "../TMP/kcw/q2/kc.save/charge-density.dat", "../TMP/kcw/q2/rhowann_iwann_1.dat", "../TMP/kcw/q2/rhowann_iwann_2.dat", "../TMP/kcw/q2/rhowann_iwann_3.dat", "../TMP/kcw/q2/rhowann_iwann_4.dat", "../TMP/kcw/q2/rhowann_iwann_5.dat", "../TMP/kcw/q2/rhowann_iwann_6.dat", "../TMP/kcw/q2/rhowann_iwann_7.dat", "../TMP/kcw/q2/rhowann_iwann_8.dat", "../TMP/kcw/q3/kc.save/charge-density.dat", "../TMP/kcw/q3/rhowann_iwann_1.dat", "../TMP/kcw/q3/rhowann_iwann_2.dat", "../TMP/kcw/q3/rhowann_iwann_3.dat", "../TMP/kcw/q3/rhowann_iwann_4.dat", "../TMP/kcw/q3/rhowann_iwann_5.dat", "../TMP/kcw/q3/rhowann_iwann_6.dat", "../TMP/kcw/q3/rhowann_iwann_7.dat", "../TMP/kcw/q3/rhowann_iwann_8.dat", "../TMP/kcw/q4/kc.save/charge-density.dat", "../TMP/kcw/q4/rhowann_iwann_1.dat", "../TMP/kcw/q4/rhowann_iwann_2.dat", "../TMP/kcw/q4/rhowann_iwann_3.dat", "../TMP/kcw/q4/rhowann_iwann_4.dat", "../TMP/kcw/q4/rhowann_iwann_5.dat", "../TMP/kcw/q4/rhowann_iwann_6.dat", "../TMP/kcw/q4/rhowann_iwann_7.dat", "../TMP/kcw/q4/rhowann_iwann_8.dat", "../TMP/kcw/q5/kc.save/charge-density.dat", "../TMP/kcw/q5/rhowann_iwann_1.dat", "../TMP/kcw/q5/rhowann_iwann_2.dat", "../TMP/kcw/q5/rhowann_iwann_3.dat", "../TMP/kcw/q5/rhowann_iwann_4.dat", "../TMP/kcw/q5/rhowann_iwann_5.dat", "../TMP/kcw/q5/rhowann_iwann_6.dat", "../TMP/kcw/q5/rhowann_iwann_7.dat", "../TMP/kcw/q5/rhowann_iwann_8.dat", "../TMP/kcw/q6/kc.save/charge-density.dat", "../TMP/kcw/q6/rhowann_iwann_1.dat", "../TMP/kcw/q6/rhowann_iwann_2.dat", "../TMP/kcw/q6/rhowann_iwann_3.dat", "../TMP/kcw/q6/rhowann_iwann_4.dat", "../TMP/kcw/q6/rhowann_iwann_5.dat", "../TMP/kcw/q6/rhowann_iwann_6.dat", "../TMP/kcw/q6/rhowann_iwann_7.dat", "../TMP/kcw/q6/rhowann_iwann_8.dat", "../TMP/kcw/q7/kc.save/charge-density.dat", "../TMP/kcw/q7/rhowann_iwann_1.dat", "../TMP/kcw/q7/rhowann_iwann_2.dat", "../TMP/kcw/q7/rhowann_iwann_3.dat", "../TMP/kcw/q7/rhowann_iwann_4.dat", "../TMP/kcw/q7/rhowann_iwann_5.dat", "../TMP/kcw/q7/rhowann_iwann_6.dat", "../TMP/kcw/q7/rhowann_iwann_7.dat", "../TMP/kcw/q7/rhowann_iwann_8.dat", "../TMP/kcw/q8/kc.save/charge-density.dat", "../TMP/kcw/q8/rhowann_iwann_1.dat", "../TMP/kcw/q8/rhowann_iwann_2.dat", "../TMP/kcw/q8/rhowann_iwann_3.dat", "../TMP/kcw/q8/rhowann_iwann_4.dat", "../TMP/kcw/q8/rhowann_iwann_5.dat", "../TMP/kcw/q8/rhowann_iwann_6.dat", "../TMP/kcw/q8/rhowann_iwann_7.dat", "../TMP/kcw/q8/rhowann_iwann_8.dat", "../TMP/kcw/qlist.txt", "../TMP/kcw/wfc_wann_up_ik1.dat", "../TMP/kcw/wfc_wann_up_ik2.dat", "../TMP/kcw/wfc_wann_up_ik3.dat", "../TMP/kcw/wfc_wann_up_ik4.dat", "../TMP/kcw/wfc_wann_up_ik5.dat", "../TMP/kcw/wfc_wann_up_ik6.dat", "../TMP/kcw/wfc_wann_up_ik7.dat", "../TMP/kcw/wfc_wann_up_ik8.dat", "kc.w2ko"]}
\ No newline at end of file
+{"output_files": ["../TMP/kcw/q1/kc.save/charge-density.dat", "../TMP/kcw/q1/rhowann_iwann_1.dat", "../TMP/kcw/q1/rhowann_iwann_2.dat", "../TMP/kcw/q1/rhowann_iwann_3.dat", "../TMP/kcw/q1/rhowann_iwann_4.dat", "../TMP/kcw/q1/rhowann_iwann_5.dat", "../TMP/kcw/q1/rhowann_iwann_6.dat", "../TMP/kcw/q1/rhowann_iwann_7.dat", "../TMP/kcw/q1/rhowann_iwann_8.dat", "../TMP/kcw/q2/kc.save/charge-density.dat", "../TMP/kcw/q2/rhowann_iwann_1.dat", "../TMP/kcw/q2/rhowann_iwann_2.dat", "../TMP/kcw/q2/rhowann_iwann_3.dat", "../TMP/kcw/q2/rhowann_iwann_4.dat", "../TMP/kcw/q2/rhowann_iwann_5.dat", "../TMP/kcw/q2/rhowann_iwann_6.dat", "../TMP/kcw/q2/rhowann_iwann_7.dat", "../TMP/kcw/q2/rhowann_iwann_8.dat", "../TMP/kcw/q3/kc.save/charge-density.dat", "../TMP/kcw/q3/rhowann_iwann_1.dat", "../TMP/kcw/q3/rhowann_iwann_2.dat", "../TMP/kcw/q3/rhowann_iwann_3.dat", "../TMP/kcw/q3/rhowann_iwann_4.dat", "../TMP/kcw/q3/rhowann_iwann_5.dat", "../TMP/kcw/q3/rhowann_iwann_6.dat", "../TMP/kcw/q3/rhowann_iwann_7.dat", "../TMP/kcw/q3/rhowann_iwann_8.dat", "../TMP/kcw/q4/kc.save/charge-density.dat", "../TMP/kcw/q4/rhowann_iwann_1.dat", "../TMP/kcw/q4/rhowann_iwann_2.dat", "../TMP/kcw/q4/rhowann_iwann_3.dat", "../TMP/kcw/q4/rhowann_iwann_4.dat", "../TMP/kcw/q4/rhowann_iwann_5.dat", "../TMP/kcw/q4/rhowann_iwann_6.dat", "../TMP/kcw/q4/rhowann_iwann_7.dat", "../TMP/kcw/q4/rhowann_iwann_8.dat", "../TMP/kcw/q5/kc.save/charge-density.dat", "../TMP/kcw/q5/rhowann_iwann_1.dat", "../TMP/kcw/q5/rhowann_iwann_2.dat", "../TMP/kcw/q5/rhowann_iwann_3.dat", "../TMP/kcw/q5/rhowann_iwann_4.dat", "../TMP/kcw/q5/rhowann_iwann_5.dat", "../TMP/kcw/q5/rhowann_iwann_6.dat", "../TMP/kcw/q5/rhowann_iwann_7.dat", "../TMP/kcw/q5/rhowann_iwann_8.dat", "../TMP/kcw/q6/kc.save/charge-density.dat", "../TMP/kcw/q6/rhowann_iwann_1.dat", "../TMP/kcw/q6/rhowann_iwann_2.dat", "../TMP/kcw/q6/rhowann_iwann_3.dat", "../TMP/kcw/q6/rhowann_iwann_4.dat", "../TMP/kcw/q6/rhowann_iwann_5.dat", "../TMP/kcw/q6/rhowann_iwann_6.dat", "../TMP/kcw/q6/rhowann_iwann_7.dat", "../TMP/kcw/q6/rhowann_iwann_8.dat", "../TMP/kcw/q7/kc.save/charge-density.dat", "../TMP/kcw/q7/rhowann_iwann_1.dat", "../TMP/kcw/q7/rhowann_iwann_2.dat", "../TMP/kcw/q7/rhowann_iwann_3.dat", "../TMP/kcw/q7/rhowann_iwann_4.dat", "../TMP/kcw/q7/rhowann_iwann_5.dat", "../TMP/kcw/q7/rhowann_iwann_6.dat", "../TMP/kcw/q7/rhowann_iwann_7.dat", "../TMP/kcw/q7/rhowann_iwann_8.dat", "../TMP/kcw/q8/kc.save/charge-density.dat", "../TMP/kcw/q8/rhowann_iwann_1.dat", "../TMP/kcw/q8/rhowann_iwann_2.dat", "../TMP/kcw/q8/rhowann_iwann_3.dat", "../TMP/kcw/q8/rhowann_iwann_4.dat", "../TMP/kcw/q8/rhowann_iwann_5.dat", "../TMP/kcw/q8/rhowann_iwann_6.dat", "../TMP/kcw/q8/rhowann_iwann_7.dat", "../TMP/kcw/q8/rhowann_iwann_8.dat", "../TMP/kcw/qlist.txt", "../TMP/kcw/sh.txt", "../TMP/kcw/wfc_wann_up_ik1.dat", "../TMP/kcw/wfc_wann_up_ik2.dat", "../TMP/kcw/wfc_wann_up_ik3.dat", "../TMP/kcw/wfc_wann_up_ik4.dat", "../TMP/kcw/wfc_wann_up_ik5.dat", "../TMP/kcw/wfc_wann_up_ik6.dat", "../TMP/kcw/wfc_wann_up_ik7.dat", "../TMP/kcw/wfc_wann_up_ik8.dat", "kc.w2ko"]}
\ No newline at end of file
diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-ki.json
index 86ad9335a..6e6ce09d2 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-ki.json
@@ -165,7 +165,7 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_32-dft_n-1.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_32-dft_n-1.json
index a3d86e2a4..58a423de5 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_32-dft_n-1.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_32-dft_n-1.json
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   "__ase_objtype__": "atoms"
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_33-dft_n+1.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_33-dft_n+1.json
index 26c42f8ca..7e9f333ed 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_33-dft_n+1.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_33-dft_n+1.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_33-pz_print.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_33-pz_print.json
index 20e9cc36b..a8da4d054 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_33-pz_print.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-calc_alpha-orbital_33-pz_print.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-final-ki_final.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-final-ki_final.json
index 142d503c1..7df29ed3c 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-final-ki_final.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-final-ki_final.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-dft_init.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-dft_init.json
index b4590de61..1ec9d287a 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-dft_init.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-dft_init.json
@@ -1356,12 +1356,12 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_1-wann.json
index 4c902b8e0..b709d44f3 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_1-wann.json
@@ -158,7 +158,7 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_2-wann.json
index 956858088..8408ef507 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_2-wann.json
@@ -145,22 +145,22 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-emp-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-emp-ki.json
index 5143d4a5f..8c6d45fe2 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-emp-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-emp-ki.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-occ-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-occ-ki.json
index a8754e08d..031fede15 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-occ-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-occ-ki.json
@@ -644,206 +644,206 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc.json
index f719456c9..4b855aebb 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-pdos-projwfc.json
@@ -4742,7 +4742,7 @@
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@@ -14070,7 +14070,7 @@
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index ab8f731ca..099e9bf97 100644
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index ed426c101..25d134e87 100644
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-ki.json
index e5d08e0ec..dda2e72f7 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-ki.json
@@ -165,7 +165,7 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_32-dft_n-1.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_32-dft_n-1.json
index 626fff74b..73487e538 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_32-dft_n-1.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_32-dft_n-1.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-dft_n+1.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-dft_n+1.json
index 67444325a..ed7f50dfa 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-dft_n+1.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-dft_n+1.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-pz_print.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-pz_print.json
index 3580c8de8..15bfc606f 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-pz_print.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-pz_print.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_32-dft_n-1.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_32-dft_n-1.json
index eb3e411e8..e8aac019f 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_32-dft_n-1.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_32-dft_n-1.json
@@ -157,7 +157,7 @@
   "__ase_objtype__": "atoms"
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_33-dft_n+1.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_33-dft_n+1.json
index ba8f2ca78..d171693c6 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_33-dft_n+1.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_33-pz_print.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_33-pz_print.json
index 89aceaca6..ffbb1e899 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_33-pz_print.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-final-ki_final.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-final-ki_final.json
index a2f906091..430e2fb08 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-final-ki_final.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-final-ki_final.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-dft_init.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-dft_init.json
index 677165860..ccd5f6ad7 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-dft_init.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-dft_init.json
@@ -1356,37 +1356,37 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-spin_down_block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-spin_down_block_2-wann.json
index 46ddebcfe..b3779a227 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-spin_down_block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-spin_down_block_2-wann.json
@@ -135,31 +135,31 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-spin_up_block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-spin_up_block_2-wann.json
index 551c2e77e..6ae2246ad 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-spin_up_block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-wannier-spin_up_block_2-wann.json
@@ -135,31 +135,31 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-emp_down-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-emp_down-ki.json
index 5925774aa..3c77577eb 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-emp_down-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-emp_down-ki.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-emp_up-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-emp_up-ki.json
index f5dde2cd9..5f9e7d510 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-emp_up-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-emp_up-ki.json
@@ -644,206 +644,206 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-occ_down-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-occ_down-ki.json
index d6a26fde2..aaec5bad5 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-occ_down-ki.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-occ_down-ki.json
@@ -644,206 +644,206 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc.json
index 2a098dbd0..000c11dfc 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-pdos-projwfc.json
@@ -4680,10 +4680,10 @@
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_1-wann.json
index b5b9a82de..f0f3774d5 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_1-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_1-wann.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_2-wann.json
index 7095a2bc9..bca4e519e 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_2-wann.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_up_block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_up_block_1-wann.json
index e40ddd6b1..18c498608 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_up_block_1-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_up_block_1-wann.json
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diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_up_block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_up_block_2-wann.json
index 4af430df4..c4aee464d 100644
--- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_up_block_2-wann.json
+++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_up_block_2-wann.json
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diff --git a/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json b/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json
index 7709dd910..822a90954 100644
--- a/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json
+++ b/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json
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@@ -232561,94 +232561,94 @@
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@@ -232912,58 +232912,58 @@
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       3.72e-18,
-      4.13e-18,
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       4.54e-18,
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       5.36e-18,
@@ -233202,72 +233202,72 @@
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       1.71e-06,
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@@ -235746,7 +235746,7 @@
       1.34e-27,
       6.5e-28,
       3.06e-28,
-      2.86e-29,
+      2.87e-29,
       0.0,
       0.0,
       0.0,
@@ -242407,7 +242407,7 @@
       1.34e-27,
       6.5e-28,
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-      2.86e-29,
+      2.87e-29,
       0.0,
       0.0,
       0.0,
@@ -246869,8 +246869,8 @@
  "calc": {},
  "skip_qc": false,
  "pseudopotentials": {
-  "Ti": "Ti.upf",
-  "O": "O.upf"
+  "O": "O.upf",
+  "Ti": "Ti.upf"
  },
  "pseudo_dir": {
   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-bands.json b/tests/benchmarks/test_wannierize_tio20-wannier-bands.json
index 816f60bf6..d43898e14 100644
--- a/tests/benchmarks/test_wannierize_tio20-wannier-bands.json
+++ b/tests/benchmarks/test_wannierize_tio20-wannier-bands.json
@@ -171,8 +171,8 @@
    "__ase_objtype__": "bandpath"
   },
   "pseudopotentials": {
-   "Ti": "Ti.upf",
-   "O": "O.upf"
+   "O": "O.upf",
+   "Ti": "Ti.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann.json
index 4ca78d01c..cb2eaf07f 100644
--- a/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann.json
+++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann.json
@@ -2078,7 +2078,7 @@
       5.7867157,
       5.8016651,
       6.6580002,
-      6.7907434,
+      6.7907435,
       7.4612292,
       8.5561513,
       8.5973946,
@@ -2214,7 +2214,7 @@
       7.467058,
       8.3206255,
       8.4605858,
-      8.7495046,
+      8.7495045,
       9.4579635,
       3.7977659,
       4.2200566,
@@ -2563,7 +2563,7 @@
       7.5450264,
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       8.6559642,
-      9.1678828,
+      9.1678829,
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@@ -2636,7 +2636,7 @@
       8.054013,
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-      4.2594312,
+      4.2594311,
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       5.8349313,
@@ -2690,7 +2690,7 @@
       5.8399723,
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-      6.3890771,
+      6.3890772,
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       7.9924939,
@@ -2795,7 +2795,7 @@
       4.4139081,
       4.5354367,
       5.8505665,
-      5.8568464,
+      5.8568465,
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       6.2796877,
@@ -3035,7 +3035,7 @@
       4.4139081,
       4.5354367,
       5.8505665,
-      5.8568464,
+      5.8568465,
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@@ -3146,7 +3146,7 @@
       5.8399723,
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       6.1357682,
-      6.3890771,
+      6.3890772,
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@@ -3188,7 +3188,7 @@
       8.0292951,
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-      4.2594312,
+      4.2594311,
       4.5055212,
       5.4528545,
       5.8349313,
@@ -3283,7 +3283,7 @@
       7.5450264,
       8.1285416,
       8.6559642,
-      9.1678828,
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diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann.json
index 13bd6016f..421702ab3 100644
--- a/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann.json
+++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann.json
@@ -961,16 +961,16 @@
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diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json b/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json
index 888a7a022..1b0ccc292 100644
--- a/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json
+++ b/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json
@@ -17,8 +17,8 @@
    2
   ],
   "pseudopotentials": {
-   "Ti": "Ti.upf",
-   "O": "O.upf"
+   "O": "O.upf",
+   "Ti": "Ti.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-scf.json b/tests/benchmarks/test_wannierize_tio20-wannier-scf.json
index 6594c6221..6545ddf49 100644
--- a/tests/benchmarks/test_wannierize_tio20-wannier-scf.json
+++ b/tests/benchmarks/test_wannierize_tio20-wannier-scf.json
@@ -13,8 +13,8 @@
    2
   ],
   "pseudopotentials": {
-   "Ti": "Ti.upf",
-   "O": "O.upf"
+   "O": "O.upf",
+   "Ti": "Ti.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann.json
index 42ff29319..d5de007ce 100644
--- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann.json
@@ -3002,7 +3002,7 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann.json
index 9a05608bb..23d756005 100644
--- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann.json
@@ -3272,15 +3272,15 @@
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@@ -3296,7 +3296,7 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann.json
index e816a1cac..6262bafc5 100644
--- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann.json
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diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann.json
index 9e50773fc..f138fbdad 100644
--- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann.json
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diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann.json
index d7413acc2..c21f2f6b1 100644
--- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann.json
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diff --git a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json
index 4192f9859..598a1b7e7 100644
--- a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json
@@ -1385,14 +1385,14 @@
     {
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diff --git a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_32-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_32-dft_n-1.json
index 02ce54936..c772760bc 100644
--- a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_32-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_32-dft_n-1.json
@@ -260,7 +260,7 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_33-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_33-dft_n+1.json
index f010b3487..75ebc46dc 100644
--- a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_33-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_33-dft_n+1.json
@@ -263,7 +263,7 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_33-pz_print.json b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_33-pz_print.json
index d50dbf5af..1e24f506d 100644
--- a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_33-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_33-pz_print.json
@@ -1387,14 +1387,14 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_2-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_2-final-ki_final.json
index 4e1ae7711..c4c3246b4 100644
--- a/tests/benchmarks/tutorials-tutorial_2-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_2-final-ki_final.json
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     {
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diff --git a/tests/benchmarks/tutorials-tutorial_2-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_2-init-dft_init.json
index 3af3adf69..0e70d60bd 100644
--- a/tests/benchmarks/tutorials-tutorial_2-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_2-init-dft_init.json
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diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-emp-ki.json b/tests/benchmarks/tutorials-tutorial_2-postproc-emp-ki.json
index 65234ec28..17d84b89d 100644
--- a/tests/benchmarks/tutorials-tutorial_2-postproc-emp-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_2-postproc-emp-ki.json
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diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-occ-ki.json b/tests/benchmarks/tutorials-tutorial_2-postproc-occ-ki.json
index 32f6f155a..1c69480c9 100644
--- a/tests/benchmarks/tutorials-tutorial_2-postproc-occ-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_2-postproc-occ-ki.json
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index 53b4b924e..6c8be6064 100644
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index a7460cf52..a56046f91 100644
--- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-wann.json
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index c9985fc2e..02706bb55 100644
--- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-wann.json
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diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann.json
index 7b23d02dd..95542a1f5 100644
--- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann.json
@@ -1894,23 +1894,23 @@
  },
  "results": {
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+  "convergence": false,
   "Im/Re ratio": [],
   "centers": [
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-    1.66582,
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+    1.230493,
+    1.164123,
+    2.971352
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+    0.300069,
+    1.39018,
+    0.113426
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   "spreads": [
-   7.95652052,
-   8.05517571
+   8.05707667,
+   8.16740622
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diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-kc_metadata.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-kc_metadata.json
index 9dc180780..4c609e9a6 100644
--- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-kc_metadata.json
+++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-kc_metadata.json
@@ -1 +1 @@
-{"output_files": ["../TMP/kcw/q1/kc.save/charge-density.dat", "../TMP/kcw/q1/rhowann_iwann_1.dat", "../TMP/kcw/q1/rhowann_iwann_10.dat", "../TMP/kcw/q1/rhowann_iwann_11.dat", "../TMP/kcw/q1/rhowann_iwann_12.dat", "../TMP/kcw/q1/rhowann_iwann_13.dat", "../TMP/kcw/q1/rhowann_iwann_14.dat", "../TMP/kcw/q1/rhowann_iwann_15.dat", "../TMP/kcw/q1/rhowann_iwann_16.dat", "../TMP/kcw/q1/rhowann_iwann_17.dat", "../TMP/kcw/q1/rhowann_iwann_18.dat", "../TMP/kcw/q1/rhowann_iwann_19.dat", "../TMP/kcw/q1/rhowann_iwann_2.dat", "../TMP/kcw/q1/rhowann_iwann_20.dat", "../TMP/kcw/q1/rhowann_iwann_21.dat", "../TMP/kcw/q1/rhowann_iwann_22.dat", "../TMP/kcw/q1/rhowann_iwann_23.dat", "../TMP/kcw/q1/rhowann_iwann_24.dat", "../TMP/kcw/q1/rhowann_iwann_25.dat", "../TMP/kcw/q1/rhowann_iwann_26.dat", "../TMP/kcw/q1/rhowann_iwann_27.dat", "../TMP/kcw/q1/rhowann_iwann_28.dat", "../TMP/kcw/q1/rhowann_iwann_3.dat", "../TMP/kcw/q1/rhowann_iwann_4.dat", "../TMP/kcw/q1/rhowann_iwann_5.dat", "../TMP/kcw/q1/rhowann_iwann_6.dat", "../TMP/kcw/q1/rhowann_iwann_7.dat", "../TMP/kcw/q1/rhowann_iwann_8.dat", "../TMP/kcw/q1/rhowann_iwann_9.dat", "../TMP/kcw/q10/kc.save/charge-density.dat", "../TMP/kcw/q10/rhowann_iwann_1.dat", "../TMP/kcw/q10/rhowann_iwann_10.dat", "../TMP/kcw/q10/rhowann_iwann_11.dat", "../TMP/kcw/q10/rhowann_iwann_12.dat", "../TMP/kcw/q10/rhowann_iwann_13.dat", "../TMP/kcw/q10/rhowann_iwann_14.dat", "../TMP/kcw/q10/rhowann_iwann_15.dat", "../TMP/kcw/q10/rhowann_iwann_16.dat", "../TMP/kcw/q10/rhowann_iwann_17.dat", "../TMP/kcw/q10/rhowann_iwann_18.dat", "../TMP/kcw/q10/rhowann_iwann_19.dat", "../TMP/kcw/q10/rhowann_iwann_2.dat", "../TMP/kcw/q10/rhowann_iwann_20.dat", "../TMP/kcw/q10/rhowann_iwann_21.dat", "../TMP/kcw/q10/rhowann_iwann_22.dat", "../TMP/kcw/q10/rhowann_iwann_23.dat", "../TMP/kcw/q10/rhowann_iwann_24.dat", "../TMP/kcw/q10/rhowann_iwann_25.dat", "../TMP/kcw/q10/rhowann_iwann_26.dat", "../TMP/kcw/q10/rhowann_iwann_27.dat", "../TMP/kcw/q10/rhowann_iwann_28.dat", "../TMP/kcw/q10/rhowann_iwann_3.dat", "../TMP/kcw/q10/rhowann_iwann_4.dat", "../TMP/kcw/q10/rhowann_iwann_5.dat", "../TMP/kcw/q10/rhowann_iwann_6.dat", "../TMP/kcw/q10/rhowann_iwann_7.dat", "../TMP/kcw/q10/rhowann_iwann_8.dat", "../TMP/kcw/q10/rhowann_iwann_9.dat", "../TMP/kcw/q11/kc.save/charge-density.dat", "../TMP/kcw/q11/rhowann_iwann_1.dat", "../TMP/kcw/q11/rhowann_iwann_10.dat", "../TMP/kcw/q11/rhowann_iwann_11.dat", "../TMP/kcw/q11/rhowann_iwann_12.dat", "../TMP/kcw/q11/rhowann_iwann_13.dat", "../TMP/kcw/q11/rhowann_iwann_14.dat", "../TMP/kcw/q11/rhowann_iwann_15.dat", "../TMP/kcw/q11/rhowann_iwann_16.dat", "../TMP/kcw/q11/rhowann_iwann_17.dat", "../TMP/kcw/q11/rhowann_iwann_18.dat", "../TMP/kcw/q11/rhowann_iwann_19.dat", "../TMP/kcw/q11/rhowann_iwann_2.dat", "../TMP/kcw/q11/rhowann_iwann_20.dat", "../TMP/kcw/q11/rhowann_iwann_21.dat", "../TMP/kcw/q11/rhowann_iwann_22.dat", "../TMP/kcw/q11/rhowann_iwann_23.dat", "../TMP/kcw/q11/rhowann_iwann_24.dat", "../TMP/kcw/q11/rhowann_iwann_25.dat", "../TMP/kcw/q11/rhowann_iwann_26.dat", "../TMP/kcw/q11/rhowann_iwann_27.dat", "../TMP/kcw/q11/rhowann_iwann_28.dat", "../TMP/kcw/q11/rhowann_iwann_3.dat", "../TMP/kcw/q11/rhowann_iwann_4.dat", "../TMP/kcw/q11/rhowann_iwann_5.dat", "../TMP/kcw/q11/rhowann_iwann_6.dat", "../TMP/kcw/q11/rhowann_iwann_7.dat", "../TMP/kcw/q11/rhowann_iwann_8.dat", "../TMP/kcw/q11/rhowann_iwann_9.dat", "../TMP/kcw/q12/kc.save/charge-density.dat", "../TMP/kcw/q12/rhowann_iwann_1.dat", "../TMP/kcw/q12/rhowann_iwann_10.dat", "../TMP/kcw/q12/rhowann_iwann_11.dat", "../TMP/kcw/q12/rhowann_iwann_12.dat", "../TMP/kcw/q12/rhowann_iwann_13.dat", "../TMP/kcw/q12/rhowann_iwann_14.dat", "../TMP/kcw/q12/rhowann_iwann_15.dat", "../TMP/kcw/q12/rhowann_iwann_16.dat", "../TMP/kcw/q12/rhowann_iwann_17.dat", "../TMP/kcw/q12/rhowann_iwann_18.dat", "../TMP/kcw/q12/rhowann_iwann_19.dat", "../TMP/kcw/q12/rhowann_iwann_2.dat", "../TMP/kcw/q12/rhowann_iwann_20.dat", "../TMP/kcw/q12/rhowann_iwann_21.dat", "../TMP/kcw/q12/rhowann_iwann_22.dat", "../TMP/kcw/q12/rhowann_iwann_23.dat", "../TMP/kcw/q12/rhowann_iwann_24.dat", "../TMP/kcw/q12/rhowann_iwann_25.dat", "../TMP/kcw/q12/rhowann_iwann_26.dat", "../TMP/kcw/q12/rhowann_iwann_27.dat", "../TMP/kcw/q12/rhowann_iwann_28.dat", "../TMP/kcw/q12/rhowann_iwann_3.dat", "../TMP/kcw/q12/rhowann_iwann_4.dat", "../TMP/kcw/q12/rhowann_iwann_5.dat", "../TMP/kcw/q12/rhowann_iwann_6.dat", "../TMP/kcw/q12/rhowann_iwann_7.dat", "../TMP/kcw/q12/rhowann_iwann_8.dat", "../TMP/kcw/q12/rhowann_iwann_9.dat", "../TMP/kcw/q13/kc.save/charge-density.dat", "../TMP/kcw/q13/rhowann_iwann_1.dat", "../TMP/kcw/q13/rhowann_iwann_10.dat", "../TMP/kcw/q13/rhowann_iwann_11.dat", "../TMP/kcw/q13/rhowann_iwann_12.dat", "../TMP/kcw/q13/rhowann_iwann_13.dat", "../TMP/kcw/q13/rhowann_iwann_14.dat", "../TMP/kcw/q13/rhowann_iwann_15.dat", "../TMP/kcw/q13/rhowann_iwann_16.dat", 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"../TMP/kcw/q14/rhowann_iwann_13.dat", "../TMP/kcw/q14/rhowann_iwann_14.dat", "../TMP/kcw/q14/rhowann_iwann_15.dat", "../TMP/kcw/q14/rhowann_iwann_16.dat", "../TMP/kcw/q14/rhowann_iwann_17.dat", "../TMP/kcw/q14/rhowann_iwann_18.dat", "../TMP/kcw/q14/rhowann_iwann_19.dat", "../TMP/kcw/q14/rhowann_iwann_2.dat", "../TMP/kcw/q14/rhowann_iwann_20.dat", "../TMP/kcw/q14/rhowann_iwann_21.dat", "../TMP/kcw/q14/rhowann_iwann_22.dat", "../TMP/kcw/q14/rhowann_iwann_23.dat", "../TMP/kcw/q14/rhowann_iwann_24.dat", "../TMP/kcw/q14/rhowann_iwann_25.dat", "../TMP/kcw/q14/rhowann_iwann_26.dat", "../TMP/kcw/q14/rhowann_iwann_27.dat", "../TMP/kcw/q14/rhowann_iwann_28.dat", "../TMP/kcw/q14/rhowann_iwann_3.dat", "../TMP/kcw/q14/rhowann_iwann_4.dat", "../TMP/kcw/q14/rhowann_iwann_5.dat", "../TMP/kcw/q14/rhowann_iwann_6.dat", "../TMP/kcw/q14/rhowann_iwann_7.dat", "../TMP/kcw/q14/rhowann_iwann_8.dat", "../TMP/kcw/q14/rhowann_iwann_9.dat", "../TMP/kcw/q15/kc.save/charge-density.dat", 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"../TMP/kcw/q62/rhowann_iwann_6.dat", "../TMP/kcw/q62/rhowann_iwann_7.dat", "../TMP/kcw/q62/rhowann_iwann_8.dat", "../TMP/kcw/q62/rhowann_iwann_9.dat", "../TMP/kcw/q63/kc.save/charge-density.dat", "../TMP/kcw/q63/rhowann_iwann_1.dat", "../TMP/kcw/q63/rhowann_iwann_10.dat", "../TMP/kcw/q63/rhowann_iwann_11.dat", "../TMP/kcw/q63/rhowann_iwann_12.dat", "../TMP/kcw/q63/rhowann_iwann_13.dat", "../TMP/kcw/q63/rhowann_iwann_14.dat", "../TMP/kcw/q63/rhowann_iwann_15.dat", "../TMP/kcw/q63/rhowann_iwann_16.dat", "../TMP/kcw/q63/rhowann_iwann_17.dat", "../TMP/kcw/q63/rhowann_iwann_18.dat", "../TMP/kcw/q63/rhowann_iwann_19.dat", "../TMP/kcw/q63/rhowann_iwann_2.dat", "../TMP/kcw/q63/rhowann_iwann_20.dat", "../TMP/kcw/q63/rhowann_iwann_21.dat", "../TMP/kcw/q63/rhowann_iwann_22.dat", "../TMP/kcw/q63/rhowann_iwann_23.dat", "../TMP/kcw/q63/rhowann_iwann_24.dat", "../TMP/kcw/q63/rhowann_iwann_25.dat", "../TMP/kcw/q63/rhowann_iwann_26.dat", "../TMP/kcw/q63/rhowann_iwann_27.dat", "../TMP/kcw/q63/rhowann_iwann_28.dat", "../TMP/kcw/q63/rhowann_iwann_3.dat", "../TMP/kcw/q63/rhowann_iwann_4.dat", "../TMP/kcw/q63/rhowann_iwann_5.dat", "../TMP/kcw/q63/rhowann_iwann_6.dat", "../TMP/kcw/q63/rhowann_iwann_7.dat", "../TMP/kcw/q63/rhowann_iwann_8.dat", "../TMP/kcw/q63/rhowann_iwann_9.dat", "../TMP/kcw/q64/kc.save/charge-density.dat", "../TMP/kcw/q64/rhowann_iwann_1.dat", "../TMP/kcw/q64/rhowann_iwann_10.dat", "../TMP/kcw/q64/rhowann_iwann_11.dat", "../TMP/kcw/q64/rhowann_iwann_12.dat", "../TMP/kcw/q64/rhowann_iwann_13.dat", "../TMP/kcw/q64/rhowann_iwann_14.dat", "../TMP/kcw/q64/rhowann_iwann_15.dat", "../TMP/kcw/q64/rhowann_iwann_16.dat", "../TMP/kcw/q64/rhowann_iwann_17.dat", "../TMP/kcw/q64/rhowann_iwann_18.dat", "../TMP/kcw/q64/rhowann_iwann_19.dat", "../TMP/kcw/q64/rhowann_iwann_2.dat", "../TMP/kcw/q64/rhowann_iwann_20.dat", "../TMP/kcw/q64/rhowann_iwann_21.dat", "../TMP/kcw/q64/rhowann_iwann_22.dat", "../TMP/kcw/q64/rhowann_iwann_23.dat", "../TMP/kcw/q64/rhowann_iwann_24.dat", "../TMP/kcw/q64/rhowann_iwann_25.dat", "../TMP/kcw/q64/rhowann_iwann_26.dat", "../TMP/kcw/q64/rhowann_iwann_27.dat", "../TMP/kcw/q64/rhowann_iwann_28.dat", "../TMP/kcw/q64/rhowann_iwann_3.dat", "../TMP/kcw/q64/rhowann_iwann_4.dat", "../TMP/kcw/q64/rhowann_iwann_5.dat", "../TMP/kcw/q64/rhowann_iwann_6.dat", "../TMP/kcw/q64/rhowann_iwann_7.dat", "../TMP/kcw/q64/rhowann_iwann_8.dat", "../TMP/kcw/q64/rhowann_iwann_9.dat", "../TMP/kcw/q7/kc.save/charge-density.dat", "../TMP/kcw/q7/rhowann_iwann_1.dat", "../TMP/kcw/q7/rhowann_iwann_10.dat", "../TMP/kcw/q7/rhowann_iwann_11.dat", "../TMP/kcw/q7/rhowann_iwann_12.dat", "../TMP/kcw/q7/rhowann_iwann_13.dat", "../TMP/kcw/q7/rhowann_iwann_14.dat", "../TMP/kcw/q7/rhowann_iwann_15.dat", "../TMP/kcw/q7/rhowann_iwann_16.dat", "../TMP/kcw/q7/rhowann_iwann_17.dat", "../TMP/kcw/q7/rhowann_iwann_18.dat", "../TMP/kcw/q7/rhowann_iwann_19.dat", "../TMP/kcw/q7/rhowann_iwann_2.dat", "../TMP/kcw/q7/rhowann_iwann_20.dat", "../TMP/kcw/q7/rhowann_iwann_21.dat", "../TMP/kcw/q7/rhowann_iwann_22.dat", "../TMP/kcw/q7/rhowann_iwann_23.dat", "../TMP/kcw/q7/rhowann_iwann_24.dat", "../TMP/kcw/q7/rhowann_iwann_25.dat", "../TMP/kcw/q7/rhowann_iwann_26.dat", "../TMP/kcw/q7/rhowann_iwann_27.dat", "../TMP/kcw/q7/rhowann_iwann_28.dat", "../TMP/kcw/q7/rhowann_iwann_3.dat", "../TMP/kcw/q7/rhowann_iwann_4.dat", "../TMP/kcw/q7/rhowann_iwann_5.dat", "../TMP/kcw/q7/rhowann_iwann_6.dat", "../TMP/kcw/q7/rhowann_iwann_7.dat", "../TMP/kcw/q7/rhowann_iwann_8.dat", "../TMP/kcw/q7/rhowann_iwann_9.dat", "../TMP/kcw/q8/kc.save/charge-density.dat", "../TMP/kcw/q8/rhowann_iwann_1.dat", "../TMP/kcw/q8/rhowann_iwann_10.dat", "../TMP/kcw/q8/rhowann_iwann_11.dat", "../TMP/kcw/q8/rhowann_iwann_12.dat", "../TMP/kcw/q8/rhowann_iwann_13.dat", "../TMP/kcw/q8/rhowann_iwann_14.dat", "../TMP/kcw/q8/rhowann_iwann_15.dat", "../TMP/kcw/q8/rhowann_iwann_16.dat", "../TMP/kcw/q8/rhowann_iwann_17.dat", "../TMP/kcw/q8/rhowann_iwann_18.dat", "../TMP/kcw/q8/rhowann_iwann_19.dat", "../TMP/kcw/q8/rhowann_iwann_2.dat", "../TMP/kcw/q8/rhowann_iwann_20.dat", "../TMP/kcw/q8/rhowann_iwann_21.dat", "../TMP/kcw/q8/rhowann_iwann_22.dat", "../TMP/kcw/q8/rhowann_iwann_23.dat", "../TMP/kcw/q8/rhowann_iwann_24.dat", "../TMP/kcw/q8/rhowann_iwann_25.dat", "../TMP/kcw/q8/rhowann_iwann_26.dat", "../TMP/kcw/q8/rhowann_iwann_27.dat", "../TMP/kcw/q8/rhowann_iwann_28.dat", "../TMP/kcw/q8/rhowann_iwann_3.dat", "../TMP/kcw/q8/rhowann_iwann_4.dat", "../TMP/kcw/q8/rhowann_iwann_5.dat", "../TMP/kcw/q8/rhowann_iwann_6.dat", "../TMP/kcw/q8/rhowann_iwann_7.dat", "../TMP/kcw/q8/rhowann_iwann_8.dat", "../TMP/kcw/q8/rhowann_iwann_9.dat", "../TMP/kcw/q9/kc.save/charge-density.dat", "../TMP/kcw/q9/rhowann_iwann_1.dat", "../TMP/kcw/q9/rhowann_iwann_10.dat", "../TMP/kcw/q9/rhowann_iwann_11.dat", "../TMP/kcw/q9/rhowann_iwann_12.dat", "../TMP/kcw/q9/rhowann_iwann_13.dat", "../TMP/kcw/q9/rhowann_iwann_14.dat", "../TMP/kcw/q9/rhowann_iwann_15.dat", "../TMP/kcw/q9/rhowann_iwann_16.dat", "../TMP/kcw/q9/rhowann_iwann_17.dat", "../TMP/kcw/q9/rhowann_iwann_18.dat", "../TMP/kcw/q9/rhowann_iwann_19.dat", "../TMP/kcw/q9/rhowann_iwann_2.dat", "../TMP/kcw/q9/rhowann_iwann_20.dat", "../TMP/kcw/q9/rhowann_iwann_21.dat", "../TMP/kcw/q9/rhowann_iwann_22.dat", "../TMP/kcw/q9/rhowann_iwann_23.dat", "../TMP/kcw/q9/rhowann_iwann_24.dat", "../TMP/kcw/q9/rhowann_iwann_25.dat", "../TMP/kcw/q9/rhowann_iwann_26.dat", "../TMP/kcw/q9/rhowann_iwann_27.dat", "../TMP/kcw/q9/rhowann_iwann_28.dat", "../TMP/kcw/q9/rhowann_iwann_3.dat", "../TMP/kcw/q9/rhowann_iwann_4.dat", "../TMP/kcw/q9/rhowann_iwann_5.dat", "../TMP/kcw/q9/rhowann_iwann_6.dat", "../TMP/kcw/q9/rhowann_iwann_7.dat", "../TMP/kcw/q9/rhowann_iwann_8.dat", "../TMP/kcw/q9/rhowann_iwann_9.dat", "../TMP/kcw/qlist.txt", "../TMP/kcw/sh.txt", "../TMP/kcw/wfc_wann_up_ik1.dat", "../TMP/kcw/wfc_wann_up_ik10.dat", "../TMP/kcw/wfc_wann_up_ik11.dat", "../TMP/kcw/wfc_wann_up_ik12.dat", "../TMP/kcw/wfc_wann_up_ik13.dat", "../TMP/kcw/wfc_wann_up_ik14.dat", "../TMP/kcw/wfc_wann_up_ik15.dat", "../TMP/kcw/wfc_wann_up_ik16.dat", "../TMP/kcw/wfc_wann_up_ik17.dat", "../TMP/kcw/wfc_wann_up_ik18.dat", "../TMP/kcw/wfc_wann_up_ik19.dat", "../TMP/kcw/wfc_wann_up_ik2.dat", "../TMP/kcw/wfc_wann_up_ik20.dat", "../TMP/kcw/wfc_wann_up_ik21.dat", "../TMP/kcw/wfc_wann_up_ik22.dat", "../TMP/kcw/wfc_wann_up_ik23.dat", "../TMP/kcw/wfc_wann_up_ik24.dat", "../TMP/kcw/wfc_wann_up_ik25.dat", "../TMP/kcw/wfc_wann_up_ik26.dat", "../TMP/kcw/wfc_wann_up_ik27.dat", "../TMP/kcw/wfc_wann_up_ik28.dat", "../TMP/kcw/wfc_wann_up_ik29.dat", "../TMP/kcw/wfc_wann_up_ik3.dat", "../TMP/kcw/wfc_wann_up_ik30.dat", "../TMP/kcw/wfc_wann_up_ik31.dat", "../TMP/kcw/wfc_wann_up_ik32.dat", "../TMP/kcw/wfc_wann_up_ik33.dat", "../TMP/kcw/wfc_wann_up_ik34.dat", "../TMP/kcw/wfc_wann_up_ik35.dat", "../TMP/kcw/wfc_wann_up_ik36.dat", "../TMP/kcw/wfc_wann_up_ik37.dat", "../TMP/kcw/wfc_wann_up_ik38.dat", "../TMP/kcw/wfc_wann_up_ik39.dat", "../TMP/kcw/wfc_wann_up_ik4.dat", "../TMP/kcw/wfc_wann_up_ik40.dat", "../TMP/kcw/wfc_wann_up_ik41.dat", "../TMP/kcw/wfc_wann_up_ik42.dat", "../TMP/kcw/wfc_wann_up_ik43.dat", "../TMP/kcw/wfc_wann_up_ik44.dat", "../TMP/kcw/wfc_wann_up_ik45.dat", "../TMP/kcw/wfc_wann_up_ik46.dat", "../TMP/kcw/wfc_wann_up_ik47.dat", "../TMP/kcw/wfc_wann_up_ik48.dat", "../TMP/kcw/wfc_wann_up_ik49.dat", "../TMP/kcw/wfc_wann_up_ik5.dat", "../TMP/kcw/wfc_wann_up_ik50.dat", "../TMP/kcw/wfc_wann_up_ik51.dat", "../TMP/kcw/wfc_wann_up_ik52.dat", "../TMP/kcw/wfc_wann_up_ik53.dat", "../TMP/kcw/wfc_wann_up_ik54.dat", "../TMP/kcw/wfc_wann_up_ik55.dat", "../TMP/kcw/wfc_wann_up_ik56.dat", "../TMP/kcw/wfc_wann_up_ik57.dat", "../TMP/kcw/wfc_wann_up_ik58.dat", "../TMP/kcw/wfc_wann_up_ik59.dat", "../TMP/kcw/wfc_wann_up_ik6.dat", "../TMP/kcw/wfc_wann_up_ik60.dat", "../TMP/kcw/wfc_wann_up_ik61.dat", "../TMP/kcw/wfc_wann_up_ik62.dat", "../TMP/kcw/wfc_wann_up_ik63.dat", "../TMP/kcw/wfc_wann_up_ik64.dat", "../TMP/kcw/wfc_wann_up_ik7.dat", "../TMP/kcw/wfc_wann_up_ik8.dat", "../TMP/kcw/wfc_wann_up_ik9.dat", "kc.w2ko"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann.json
index da33b4c88..c7a67a630 100644
--- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann.json
@@ -3840,7 +3840,7 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann.json
index 282847f51..efd2c5ed2 100644
--- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann.json
@@ -1908,102 +1908,102 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann.json
index b4b5fa8e3..8e03daac8 100644
--- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann.json
@@ -1896,19 +1896,19 @@
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@@ -3639,17 +3639,17 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_11d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_11d3-dft.json
index bb1a2f4be..e45963a45 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_11d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 30.0,
-  "ecutrho": 120.0,
+  "ecutwfc": 20.0,
+  "ecutrho": 80.0,
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 11.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
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@@ -83,15 +86,15 @@
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@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
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  "results": {
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+  "energy": -441.96282412906584,
   "odd_energy": 0.0,
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@@ -227,204 +230,198 @@
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      "iteration": 27,
      "eff iteration": 27,
-     "Etot": -456.5234694464151,
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      "iteration": 28,
      "eff iteration": 28,
-     "Etot": -456.5234729359404,
-     "delta_E": 9.646671345270827e-06
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     {
      "iteration": 29,
      "eff iteration": 29,
-     "Etot": -456.5234741647137,
-     "delta_E": 3.4895253173835124e-06
+     "Etot": -441.9628238892824,
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     {
      "iteration": 30,
      "eff iteration": 30,
-     "Etot": -456.5234746263657,
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+     "Etot": -441.9628240473266,
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     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -456.5234748150875,
-     "delta_E": 4.616520534136961e-07
+     "Etot": -441.9628241071185,
+     "delta_E": 1.580443299481812e-07
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     {
      "iteration": 32,
      "eff iteration": 32,
-     "Etot": -456.5234748833065,
-     "delta_E": 1.8872158480554672e-07
+     "Etot": -441.96282412367987,
+     "delta_E": 5.979177037169457e-08
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     {
      "iteration": 33,
      "eff iteration": 33,
-     "Etot": -456.5234749075551,
-     "delta_E": 6.821905858768192e-08
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-    {
-     "iteration": 34,
-     "eff iteration": 34,
-     "Etot": -456.52347491545726,
-     "delta_E": 2.4248706877528006e-08
+     "Etot": -441.96282412763856,
+     "delta_E": 1.6561460088757965e-08
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    "empty": []
@@ -439,38 +436,38 @@
      ],
      "complex128",
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@@ -482,38 +479,38 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_11d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_11d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_12d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_12d3-dft.json
index e9458e8ea..95d8383fd 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_12d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 50.0,
-  "ecutrho": 200.0,
+  "ecutwfc": 20.0,
+  "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 12.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
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@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -465.8153916166818,
+  "energy": -441.96894176245394,
   "odd_energy": 0.0,
-  "homo_energy": -7.2244,
+  "homo_energy": -7.0377,
   "lumo_energy": null,
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   "mp2_energy": null,
   "eigenvalues": [
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   "lambda_ii": null,
@@ -227,204 +230,204 @@
     {
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@@ -439,38 +442,38 @@
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@@ -482,38 +485,38 @@
      ],
      "complex128",
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_12d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_12d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_13d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_13d3-dft.json
index 8e176d892..70b0a87c4 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_13d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 60.0,
-  "ecutrho": 240.0,
+  "ecutwfc": 20.0,
+  "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 13.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
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   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -466.65226549867134,
+  "energy": -442.1695193518841,
   "odd_energy": 0.0,
-  "homo_energy": -7.1908,
+  "homo_energy": -7.0261,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
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-    -25.3914,
-    -13.2012,
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+    -7.0261
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   ],
   "lambda_ii": null,
@@ -227,210 +230,210 @@
     {
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-     "Etot": -347.1247271386262,
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@@ -445,38 +448,38 @@
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@@ -488,38 +491,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_13d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_13d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_14d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_14d3-dft.json
index dcc1f2cdd..8760a055c 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_14d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 50.0,
-  "ecutrho": 200.0,
+  "ecutwfc": 20.0,
+  "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 14.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     9.01704,
+     7.587531631691523,
      0.0,
      0.0,
      0.0,
-     7.199999999999999,
+     8.328707013247257,
      0.0,
      0.0,
      0.0,
-     7.90332
+     9.502371697809407
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -465.82600235023557,
+  "energy": -442.0564309657479,
   "odd_energy": 0.0,
-  "homo_energy": -7.2445,
+  "homo_energy": -7.0125,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -25.541,
-    -13.2618,
-    -9.3451,
-    -7.2445
+    -29.1264,
+    -13.2562,
+    -9.7889,
+    -7.0125
    ],
    [
-    -25.541,
-    -13.2618,
-    -9.3451,
-    -7.2445
+    -29.1264,
+    -13.2562,
+    -9.7889,
+    -7.0125
    ]
   ],
   "lambda_ii": null,
@@ -227,210 +230,204 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 1358.150933337007
+     "Etot": 578.4272253419084
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 395.80952607839913
+     "Etot": 159.07878907828547
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -32.87162598621846,
-     "delta_E": 962.3414072585973
+     "Etot": -140.71452272093728,
+     "delta_E": 419.3484362636213
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -244.18776950758323,
-     "delta_E": 428.6811520646072
+     "Etot": -308.1569776500426,
+     "delta_E": 299.7933117992116
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -362.4015358995736,
-     "delta_E": 211.31614352136583
+     "Etot": -388.2515465444543,
+     "delta_E": 167.44245492910613
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -417.89193023780444,
-     "delta_E": 118.21376639199151
+     "Etot": -415.88130384327593,
+     "delta_E": 80.09456889441113
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -439.4103850441504,
-     "delta_E": 55.490394338231646
+     "Etot": -426.7522170908739,
+     "delta_E": 27.629757298822238
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -448.3964045219377,
-     "delta_E": 21.518454806345996
+     "Etot": -432.9189047322952,
+     "delta_E": 10.870913247597965
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -452.43822577309464,
-     "delta_E": 8.986019477787263
+     "Etot": -436.79117599024573,
+     "delta_E": 6.166687641421291
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     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -454.93147697701517,
-     "delta_E": 4.041821251156925
+     "Etot": -439.1954093940072,
+     "delta_E": 3.8722712579502554
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -457.0802094443945,
-     "delta_E": 2.493251203920622
+     "Etot": -440.5174461058465,
+     "delta_E": 2.4042334037614554
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -459.1674374212196,
-     "delta_E": 2.148732467379076
+     "Etot": -441.2504672038847,
+     "delta_E": 1.322036711839294
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -461.58510151541725,
-     "delta_E": 2.087227976825229
+     "Etot": -441.6192025752799,
+     "delta_E": 0.7330210980382365
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -463.3636736340325,
-     "delta_E": 2.4176640941976753
+     "Etot": -441.823621969357,
+     "delta_E": 0.36873537139532037
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -464.42007616070754,
-     "delta_E": 1.7785721186151475
+     "Etot": -441.9298783841974,
+     "delta_E": 0.20441939407719825
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     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -465.0508762680387,
-     "delta_E": 1.0564025266750794
+     "Etot": -441.98911144500335,
+     "delta_E": 0.10625641484020965
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     {
      "iteration": 17,
      "eff iteration": 17,
-     "Etot": -465.47666482856516,
-     "delta_E": 0.6308001073310301
+     "Etot": -442.0206081550771,
+     "delta_E": 0.05923306080592558
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     {
      "iteration": 18,
      "eff iteration": 18,
-     "Etot": -465.70343701768553,
-     "delta_E": 0.425788560526488
+     "Etot": -442.0375747857185,
+     "delta_E": 0.031496710073776864
     },
     {
      "iteration": 19,
      "eff iteration": 19,
-     "Etot": -465.7926833687343,
-     "delta_E": 0.22677218912038652
+     "Etot": -442.04638449829747,
+     "delta_E": 0.0169666306415856
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     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -465.81259755786823,
-     "delta_E": 0.08924635104892996
+     "Etot": -442.0511205873163,
+     "delta_E": 0.008809712578826222
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     {
      "iteration": 21,
      "eff iteration": 21,
-     "Etot": -465.81869881843687,
-     "delta_E": 0.019914189133954215
+     "Etot": -442.0543740094167,
+     "delta_E": 0.00473608901873511
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     {
      "iteration": 22,
      "eff iteration": 22,
-     "Etot": -465.82333534513475,
-     "delta_E": 0.00610126056846079
+     "Etot": -442.0558578637966,
+     "delta_E": 0.003253422100406216
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     {
      "iteration": 23,
      "eff iteration": 23,
-     "Etot": -465.82498210867954,
-     "delta_E": 0.004636526697974764
+     "Etot": -442.05624303518897,
+     "delta_E": 0.001483854380005818
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     {
      "iteration": 24,
      "eff iteration": 24,
-     "Etot": -465.8255693434397,
-     "delta_E": 0.0016467635446943555
+     "Etot": -442.0563687458599,
+     "delta_E": 0.0003851713922664956
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     {
      "iteration": 25,
      "eff iteration": 25,
-     "Etot": -465.82592220277473,
-     "delta_E": 0.0005872347603367645
+     "Etot": -442.05640963233884,
+     "delta_E": 0.00012571067096167423
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     {
      "iteration": 26,
      "eff iteration": 26,
-     "Etot": -465.8259735873697,
-     "delta_E": 0.000352859335045748
+     "Etot": -442.05642293518383,
+     "delta_E": 4.0886479110187506e-05
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     {
      "iteration": 27,
      "eff iteration": 27,
-     "Etot": -465.8259919649715,
-     "delta_E": 5.138459475122964e-05
+     "Etot": -442.0564278367634,
+     "delta_E": 1.330284490468362e-05
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     {
      "iteration": 28,
      "eff iteration": 28,
-     "Etot": -465.8259990075084,
-     "delta_E": 1.8377601894107116e-05
+     "Etot": -442.0564297371787,
+     "delta_E": 4.9015794648397585e-06
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     {
      "iteration": 29,
      "eff iteration": 29,
-     "Etot": -465.82600114340534,
-     "delta_E": 7.042536811819583e-06
+     "Etot": -442.0564304416058,
+     "delta_E": 1.900415267554501e-06
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     {
      "iteration": 30,
      "eff iteration": 30,
-     "Etot": -465.82600197332096,
-     "delta_E": 2.1358969330663125e-06
+     "Etot": -442.05643074561567,
+     "delta_E": 7.044271147966515e-07
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     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -465.82600222146044,
-     "delta_E": 8.299156157511417e-07
+     "Etot": -442.0564308924843,
+     "delta_E": 3.04009888369139e-07
     },
     {
      "iteration": 32,
      "eff iteration": 32,
-     "Etot": -465.82600230559973,
-     "delta_E": 2.4813970917904646e-07
+     "Etot": -442.05643094518587,
+     "delta_E": 1.4686868931751647e-07
     },
     {
      "iteration": 33,
      "eff iteration": 33,
-     "Etot": -465.8260023344361,
-     "delta_E": 8.413918166426995e-08
+     "Etot": -442.0564309608763,
+     "delta_E": 5.270148711173757e-08
     },
     {
      "iteration": 34,
      "eff iteration": 34,
-     "Etot": -465.8260023451392,
-     "delta_E": 2.883638368074017e-08
-    },
-    {
-     "iteration": 35,
-     "eff iteration": 35,
-     "Etot": -465.8260023498321,
-     "delta_E": 1.0703193543165453e-08
+     "Etot": -442.0564309657315,
+     "delta_E": 1.5690521719352416e-08
     }
    ],
    "empty": []
@@ -445,38 +442,38 @@
      ],
      "complex128",
      [
-      -14.421076659040553,
-      5.516993961132479e-16,
-      3.528722407810605,
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-      7.637496319188079e-16,
-      0.5920051848339645,
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-      0.5920051848339645,
-      0.13824888358653994,
-      -9.82233883083691,
-      3.7468354709295454e-16
+      -19.906750260900473,
+      8.732781885001144e-16,
+      6.734392676414854,
+      5.953265468529215,
+      -1.9155449090751508,
+      2.942569198342919,
+      3.296324786410592,
+      1.6235378832553913,
+      6.734392676414854,
+      -5.953265468529215,
+      -15.60151296814935,
+      1.2745141129461128e-15,
+      0.22272165632646496,
+      -1.6088017304884024,
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+      -1.5724125490282124,
+      -1.9155449090751508,
+      -2.942569198342919,
+      0.22272165632646496,
+      1.6088017304884024,
+      -13.37214705207521,
+      1.475132075169112e-16,
+      1.1015891951778656,
+      1.1420198976603941,
+      3.296324786410592,
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+      1.1015891951778656,
+      -1.1420198976603941,
+      -10.303632063901365,
+      1.0591448299714225e-15
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@@ -488,38 +485,38 @@
      ],
      "complex128",
      [
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    }
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_14d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_14d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_15d3-dft.json
similarity index 55%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_15d3-dft.json
index 12352c439..b2dd3621e 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_15d3-dft.json
@@ -10,8 +10,8 @@
   "ecutwfc": 20.0,
   "ecutrho": 80.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 15.338356755021572,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     7.5142,
+     8.116708842255365,
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     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -441.93308264433415,
+  "energy": -442.02482894346144,
   "odd_energy": 0.0,
-  "homo_energy": -6.8992,
+  "homo_energy": -7.0159,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -29.0813,
-    -13.2196,
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+    -29.1368,
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+    -9.7811,
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    ],
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+    -29.1368,
+    -13.2573,
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    ]
   ],
   "lambda_ii": null,
@@ -227,180 +230,174 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 547.798228234218
+     "Etot": 589.2670665106489
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 96.71555379661012
+     "Etot": 185.37205935507987
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -165.51897587395416,
-     "delta_E": 451.0826744376139
+     "Etot": -106.66167623322808,
+     "delta_E": 403.8950071555696
     },
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_15d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-celldm1_15d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_11d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_11d3-dft.json
new file mode 100644
index 000000000..35d928b92
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_11d3-dft.json
@@ -0,0 +1,553 @@
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+     "Etot": -456.52695919622846,
+     "delta_E": 0.004699846788075925
+    },
+    {
+     "iteration": 24,
+     "eff iteration": 24,
+     "Etot": -456.5273125676939,
+     "delta_E": 0.0010893408009529973
+    },
+    {
+     "iteration": 25,
+     "eff iteration": 25,
+     "Etot": -456.52742588442163,
+     "delta_E": 0.0003533714653684149
+    },
+    {
+     "iteration": 26,
+     "eff iteration": 26,
+     "Etot": -456.52746041026444,
+     "delta_E": 0.0001133167277298837
+    },
+    {
+     "iteration": 27,
+     "eff iteration": 27,
+     "Etot": -456.52747315154375,
+     "delta_E": 3.4525842861477965e-05
+    },
+    {
+     "iteration": 28,
+     "eff iteration": 28,
+     "Etot": -456.5274771697041,
+     "delta_E": 1.2741279331306738e-05
+    },
+    {
+     "iteration": 29,
+     "eff iteration": 29,
+     "Etot": -456.5274785938897,
+     "delta_E": 4.018160255677644e-06
+    },
+    {
+     "iteration": 30,
+     "eff iteration": 30,
+     "Etot": -456.52747917830635,
+     "delta_E": 1.424185606452821e-06
+    },
+    {
+     "iteration": 31,
+     "eff iteration": 31,
+     "Etot": -456.52747942445353,
+     "delta_E": 5.844166605401919e-07
+    },
+    {
+     "iteration": 32,
+     "eff iteration": 32,
+     "Etot": -456.527479509024,
+     "delta_E": 2.461471560952602e-07
+    },
+    {
+     "iteration": 33,
+     "eff iteration": 33,
+     "Etot": -456.52747953779027,
+     "delta_E": 8.457044551884999e-08
+    },
+    {
+     "iteration": 34,
+     "eff iteration": 34,
+     "Etot": -456.52747954738527,
+     "delta_E": 2.8766294845374237e-08
+    },
+    {
+     "iteration": 35,
+     "eff iteration": 35,
+     "Etot": -456.5274795500549,
+     "delta_E": 9.594919876069587e-09
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -17.75586674551501,
+      1.2354231129541313e-15,
+      -0.9750790910179835,
+      -4.691297976831356,
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+      3.3700892176452557,
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+      0.5407795379071926,
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+      0.5407795379071926,
+      1.4870524843225295,
+      -11.584785366663786,
+      -4.307385659493806e-16
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -18.731092632102257,
+      -1.1528157167446612e-15,
+      -1.2855149984731697,
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+      2.410982578987999,
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+      -1.4161267921623476e-15,
+      2.2686076316677375,
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+      -0.6963907777504489,
+      1.185285247002648,
+      5.449754927712732,
+      -2.410982578987999,
+      2.2686076316677375,
+      4.3996508951845135,
+      -14.794592302046798,
+      2.4192166032773437e-16,
+      0.3427261833642181,
+      0.012276055374751207,
+      -3.0588099035266536,
+      2.683873630540049,
+      -0.6963907777504489,
+      -1.185285247002648,
+      0.3427261833642181,
+      -0.012276055374751207,
+      -12.128035829067644,
+      -6.866739809912218e-16
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_11d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_11d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_12d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_12d3-dft.json
index 7a57f717e..dd75ce976 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_12d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 20.0,
-  "ecutrho": 80.0,
+  "ecutwfc": 30.0,
+  "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 12.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     9.01704,
+     6.529177210563841,
      0.0,
      0.0,
      0.0,
-     7.199999999999999,
+     7.166969004415752,
      0.0,
      0.0,
      0.0,
-     7.90332
+     8.176923899269802
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -442.0663980493912,
+  "energy": -456.46617467869385,
   "odd_energy": 0.0,
-  "homo_energy": -6.996,
+  "homo_energy": -7.1897,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -29.1108,
-    -13.2516,
-    -9.7664,
-    -6.996
+    -26.75,
+    -13.3266,
+    -9.5789,
+    -7.1897
    ],
    [
-    -29.1108,
-    -13.2516,
-    -9.7664,
-    -6.996
+    -26.75,
+    -13.3266,
+    -9.5789,
+    -7.1897
    ]
   ],
   "lambda_ii": null,
@@ -227,216 +230,210 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 574.956987395485
+     "Etot": 821.1876789902651
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 133.57554521917507
+     "Etot": 223.77691467762372
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -131.1320312917686,
-     "delta_E": 441.3814421763089
+     "Etot": -93.5734035143166,
+     "delta_E": 597.4107643126418
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -299.0103841805207,
-     "delta_E": 264.70757651094505
+     "Etot": -271.0529072400625,
+     "delta_E": 317.35031819195257
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -382.1894277609356,
-     "delta_E": 167.87835288875314
+     "Etot": -362.6048225840898,
+     "delta_E": 177.47950372574562
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -413.29181577473804,
-     "delta_E": 83.17904358041353
+     "Etot": -406.49568318566736,
+     "delta_E": 91.55191534402651
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -426.25167051122696,
-     "delta_E": 31.102388013803296
+     "Etot": -426.4623214719894,
+     "delta_E": 43.89086060157675
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -432.48992497455225,
-     "delta_E": 12.959854736488953
+     "Etot": -437.9220925565254,
+     "delta_E": 19.966638286322084
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -435.5139591639796,
-     "delta_E": 6.238254463325283
+     "Etot": -445.00119865424244,
+     "delta_E": 11.459771084535982
     },
     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -437.52365341215506,
-     "delta_E": 3.0240341894272755
+     "Etot": -449.6877712799614,
+     "delta_E": 7.079106097716987
     },
     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -439.03674536498806,
-     "delta_E": 2.0096942481756233
+     "Etot": -452.6089182823177,
+     "delta_E": 4.686572625718735
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -440.2209073575609,
-     "delta_E": 1.5130919528330544
+     "Etot": -454.2539671817532,
+     "delta_E": 2.921147002356275
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -440.98123656443215,
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+     "Etot": -455.2261641997146,
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -441.4544326242436,
-     "delta_E": 0.7603292068711368
+     "Etot": -455.761508969634,
+     "delta_E": 0.9721970179614853
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -441.71697276374533,
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+     "Etot": -456.06381093840366,
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     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -441.8714679269688,
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+     "Etot": -456.2384233540136,
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     {
      "iteration": 17,
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     {
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-     "Etot": -442.00103793835865,
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      "iteration": 19,
      "eff iteration": 19,
-     "Etot": -442.02699715716346,
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     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -442.0427927599081,
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+     "Etot": -456.4440673078279,
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     {
      "iteration": 21,
      "eff iteration": 21,
-     "Etot": -442.0547790243818,
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     {
      "iteration": 22,
      "eff iteration": 22,
-     "Etot": -442.0619741701022,
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     {
      "iteration": 23,
      "eff iteration": 23,
-     "Etot": -442.06463065311846,
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     {
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-     "Etot": -442.0657141166351,
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     {
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-     "Etot": -442.06638616759403,
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     {
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     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -442.0663975448061,
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+     "Etot": -456.4661744712277,
+     "delta_E": 9.678309155532568e-07
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     {
      "iteration": 32,
      "eff iteration": 32,
-     "Etot": -442.0663979006649,
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+     "delta_E": 4.0234607117679387e-07
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     {
      "iteration": 33,
      "eff iteration": 33,
-     "Etot": -442.066397999495,
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+     "Etot": -456.4661746590799,
+     "delta_E": 1.405841859786379e-07
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     {
      "iteration": 34,
      "eff iteration": 34,
-     "Etot": -442.06639803117747,
-     "delta_E": 9.883018825416347e-08
+     "Etot": -456.4661746731,
+     "delta_E": 4.7267910571339196e-08
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     {
      "iteration": 35,
      "eff iteration": 35,
-     "Etot": -442.0663980433652,
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-    {
-     "iteration": 36,
-     "eff iteration": 36,
-     "Etot": -442.0663980484208,
-     "delta_E": 1.2187626739105441e-08
+     "Etot": -456.4661746775687,
+     "delta_E": 1.4020280603998622e-08
     }
    ],
    "empty": []
@@ -451,38 +448,38 @@
      ],
      "complex128",
      [
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+      0.9705867556689758,
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+      1.752076390953881,
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+      2.140936443106367,
+      -10.821947386522877,
+      1.0325924526183787e-15
      ]
     ]
    },
@@ -494,38 +491,38 @@
      ],
      "complex128",
      [
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_12d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_12d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_13d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_13d3-dft.json
new file mode 100644
index 000000000..f78c518d2
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_13d3-dft.json
@@ -0,0 +1,535 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "ecutrho": 120.0,
+  "pseudopotentials": {
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
+  },
+  "ndr": 50,
+  "ndw": 51,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 8,
+  "celldm(1)": 13.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     3.7571,
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+     2.902317,
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+     3.0,
+     3.488417,
+     3.0,
+     3.0,
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+   ]
+  },
+  "tags": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     0,
+     0,
+     0
+    ]
+   ]
+  },
+  "cell": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     7.0583544211276825,
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+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": -456.62298141021273,
+  "odd_energy": 0.0,
+  "homo_energy": -7.1921,
+  "lumo_energy": null,
+  "mp1_energy": null,
+  "mp2_energy": null,
+  "eigenvalues": [
+   [
+    -26.7359,
+    -13.3488,
+    -9.5772,
+    -7.1921
+   ],
+   [
+    -26.7359,
+    -13.3488,
+    -9.5772,
+    -7.1921
+   ]
+  ],
+  "lambda_ii": null,
+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "centres": [
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ],
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ]
+   ],
+   "spreads": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 835.1467983683843
+    },
+    {
+     "iteration": 2,
+     "eff iteration": 2,
+     "Etot": 250.97636153401427
+    },
+    {
+     "iteration": 3,
+     "eff iteration": 3,
+     "Etot": -98.71463631954882,
+     "delta_E": 584.1704368343725
+    },
+    {
+     "iteration": 4,
+     "eff iteration": 4,
+     "Etot": -292.1813198404246,
+     "delta_E": 349.6909978535702
+    },
+    {
+     "iteration": 5,
+     "eff iteration": 5,
+     "Etot": -390.00397553334557,
+     "delta_E": 193.46668352087522
+    },
+    {
+     "iteration": 6,
+     "eff iteration": 6,
+     "Etot": -430.48253935561854,
+     "delta_E": 97.8226556929202
+    },
+    {
+     "iteration": 7,
+     "eff iteration": 7,
+     "Etot": -444.6141398420568,
+     "delta_E": 40.478563822273216
+    },
+    {
+     "iteration": 8,
+     "eff iteration": 8,
+     "Etot": -450.7289142595593,
+     "delta_E": 14.131600486437971
+    },
+    {
+     "iteration": 9,
+     "eff iteration": 9,
+     "Etot": -453.79167323332143,
+     "delta_E": 6.11477441750274
+    },
+    {
+     "iteration": 10,
+     "eff iteration": 10,
+     "Etot": -455.3812695604273,
+     "delta_E": 3.0627589737619547
+    },
+    {
+     "iteration": 11,
+     "eff iteration": 11,
+     "Etot": -456.0769701165982,
+     "delta_E": 1.5895963271059446
+    },
+    {
+     "iteration": 12,
+     "eff iteration": 12,
+     "Etot": -456.3780595545421,
+     "delta_E": 0.6957005561708879
+    },
+    {
+     "iteration": 13,
+     "eff iteration": 13,
+     "Etot": -456.5161426833304,
+     "delta_E": 0.30108943794403004
+    },
+    {
+     "iteration": 14,
+     "eff iteration": 14,
+     "Etot": -456.57672900143103,
+     "delta_E": 0.13808312878822776
+    },
+    {
+     "iteration": 15,
+     "eff iteration": 15,
+     "Etot": -456.60302207758775,
+     "delta_E": 0.06058631810069834
+    },
+    {
+     "iteration": 16,
+     "eff iteration": 16,
+     "Etot": -456.6142151649079,
+     "delta_E": 0.02629307615653876
+    },
+    {
+     "iteration": 17,
+     "eff iteration": 17,
+     "Etot": -456.61903875752427,
+     "delta_E": 0.011193087320188633
+    },
+    {
+     "iteration": 18,
+     "eff iteration": 18,
+     "Etot": -456.62112192033027,
+     "delta_E": 0.004823592616372466
+    },
+    {
+     "iteration": 19,
+     "eff iteration": 19,
+     "Etot": -456.62210486127015,
+     "delta_E": 0.002083162805922314
+    },
+    {
+     "iteration": 20,
+     "eff iteration": 20,
+     "Etot": -456.6225746271833,
+     "delta_E": 0.0009829409400764105
+    },
+    {
+     "iteration": 21,
+     "eff iteration": 21,
+     "Etot": -456.6228140850944,
+     "delta_E": 0.0004697659131552823
+    },
+    {
+     "iteration": 22,
+     "eff iteration": 22,
+     "Etot": -456.6229198956016,
+     "delta_E": 0.00023945791100047538
+    },
+    {
+     "iteration": 23,
+     "eff iteration": 23,
+     "Etot": -456.6229568149708,
+     "delta_E": 0.00010581050725516702
+    },
+    {
+     "iteration": 24,
+     "eff iteration": 24,
+     "Etot": -456.622972240046,
+     "delta_E": 3.691936924201025e-05
+    },
+    {
+     "iteration": 25,
+     "eff iteration": 25,
+     "Etot": -456.622978001259,
+     "delta_E": 1.542507509489912e-05
+    },
+    {
+     "iteration": 26,
+     "eff iteration": 26,
+     "Etot": -456.62298012646454,
+     "delta_E": 5.761213036809272e-06
+    },
+    {
+     "iteration": 27,
+     "eff iteration": 27,
+     "Etot": -456.62298091745157,
+     "delta_E": 2.1252056304566015e-06
+    },
+    {
+     "iteration": 28,
+     "eff iteration": 28,
+     "Etot": -456.62298123176316,
+     "delta_E": 7.909869231488584e-07
+    },
+    {
+     "iteration": 29,
+     "eff iteration": 29,
+     "Etot": -456.6229813498563,
+     "delta_E": 3.1431159372848176e-07
+    },
+    {
+     "iteration": 30,
+     "eff iteration": 30,
+     "Etot": -456.6229813906315,
+     "delta_E": 1.1809311374359617e-07
+    },
+    {
+     "iteration": 31,
+     "eff iteration": 31,
+     "Etot": -456.62298140395194,
+     "delta_E": 4.0775170885730595e-08
+    },
+    {
+     "iteration": 32,
+     "eff iteration": 32,
+     "Etot": -456.6229814080102,
+     "delta_E": 1.3320552341399156e-08
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -20.446164251442983,
+      1.805561660006993e-15,
+      3.671096472404816,
+      1.5104116716918565,
+      -0.037824828145908755,
+      1.2360475960032857,
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+      3.2921857980033153,
+      3.671096472404816,
+      -1.5104116716918565,
+      -11.067473457025182,
+      -7.552676224865853e-16,
+      1.6599573252235955,
+      0.14528857697290684,
+      -0.20084101536161472,
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+      -0.037824828145908755,
+      -1.2360475960032857,
+      1.6599573252235955,
+      -0.14528857697290684,
+      -10.962257296618736,
+      -1.829163773209699e-15,
+      -1.335311828357926,
+      0.2590378955514246,
+      7.159058942306673,
+      -3.2921857980033153,
+      -0.20084101536161472,
+      0.6793033544351637,
+      -1.335311828357926,
+      -0.2590378955514246,
+      -14.378068732685003,
+      -8.378750186960558e-16
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -11.531624797794153,
+      -3.296920188002965e-16,
+      -2.4833301137082198,
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+      2.4000380393974523,
+      1.018005339354133,
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+      2.0456221236696366,
+      -2.4833301137082198,
+      4.271842978138221,
+      -19.321841945897457,
+      -1.0207913960170254e-15,
+      4.486638087239731,
+      -2.0633571141499494,
+      0.6543691619225661,
+      4.371007406229067,
+      2.4000380393974523,
+      -1.018005339354133,
+      4.486638087239731,
+      2.0633571141499494,
+      -15.36669096382394,
+      -5.192464904595275e-16,
+      -2.1188980816817895,
+      -2.5614382928541217,
+      -0.3047041407632979,
+      -2.0456221236696366,
+      0.6543691619225661,
+      -4.371007406229067,
+      -2.1188980816817895,
+      2.5614382928541217,
+      -10.633806331570268,
+      -7.788697356892912e-16
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_13d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_13d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_14d3-dft.json
similarity index 55%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_14d3-dft.json
index 90de38fd2..3adeb29a8 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_14d3-dft.json
@@ -10,8 +10,8 @@
   "ecutwfc": 30.0,
   "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 14.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     9.76846,
+     7.587531631691523,
      0.0,
      0.0,
      0.0,
-     7.800000000000001,
+     8.328707013247257,
      0.0,
      0.0,
      0.0,
-     8.56193
+     9.502371697809407
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -456.47010622025175,
+  "energy": -456.55408515230596,
   "odd_energy": 0.0,
-  "homo_energy": -7.2002,
+  "homo_energy": -7.2056,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -26.7574,
-    -13.3459,
-    -9.5697,
-    -7.2002
+    -26.7479,
+    -13.3399,
+    -9.5785,
+    -7.2056
    ],
    [
-    -26.7574,
-    -13.3459,
-    -9.5697,
-    -7.2002
+    -26.7479,
+    -13.3399,
+    -9.5785,
+    -7.2056
    ]
   ],
   "lambda_ii": null,
@@ -227,192 +230,192 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 844.9434004086944
+     "Etot": 843.5926334000675
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 268.9355436982733
+     "Etot": 267.02531893181356
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -91.30760215897567,
-     "delta_E": 576.0078567104125
+     "Etot": -85.16370794756378,
+     "delta_E": 576.5673144682506
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -274.0359585282281,
-     "delta_E": 360.2431458572394
+     "Etot": -276.21751678211893,
+     "delta_E": 352.1890268793727
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -372.75984727023877,
-     "delta_E": 182.72835636925132
+     "Etot": -379.97707125330743,
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-     "Etot": -456.47010611329176,
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      "iteration": 30,
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-     "Etot": -456.4701061847426,
-     "delta_E": 1.8917498706467854e-07
+     "Etot": -456.5540851103272,
+     "delta_E": 1.642302255462673e-07
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     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -456.4701062103354,
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-     "Etot": -456.4701062184635,
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    "empty": []
@@ -427,38 +430,38 @@
      ],
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@@ -470,38 +473,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_14d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_14d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_15d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_15d3-dft.json
index efe958558..ba2f41dd1 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_15d3-dft.json
@@ -10,8 +10,8 @@
   "ecutwfc": 30.0,
   "ecutrho": 120.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 15.338356755021572,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
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@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -456.40963940959904,
+  "energy": -456.47357812344035,
   "odd_energy": 0.0,
-  "homo_energy": -7.191,
+  "homo_energy": -7.2045,
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   "mp2_energy": null,
   "eigenvalues": [
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@@ -227,186 +230,186 @@
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      "iteration": 25,
      "eff iteration": 25,
-     "Etot": -456.40963804256205,
-     "delta_E": 7.717321569665944e-06
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     {
      "iteration": 26,
      "eff iteration": 26,
-     "Etot": -456.4096389508989,
-     "delta_E": 2.735271034445157e-06
+     "Etot": -456.4735776262307,
+     "delta_E": 3.3256243643522563e-06
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     {
      "iteration": 27,
      "eff iteration": 27,
-     "Etot": -456.40963924192556,
-     "delta_E": 9.083369018890405e-07
+     "Etot": -456.47357795980224,
+     "delta_E": 1.054591129637481e-06
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     {
      "iteration": 28,
      "eff iteration": 28,
-     "Etot": -456.4096393488761,
-     "delta_E": 2.910266325058075e-07
+     "Etot": -456.4735780687749,
+     "delta_E": 3.3357142564172245e-07
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     {
      "iteration": 29,
      "eff iteration": 29,
-     "Etot": -456.40963938852985,
-     "delta_E": 1.0695053570837206e-07
+     "Etot": -456.4735781060604,
+     "delta_E": 1.0897276778865178e-07
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     {
      "iteration": 30,
      "eff iteration": 30,
-     "Etot": -456.40963940256984,
-     "delta_E": 3.965384619411838e-08
+     "Etot": -456.473578118363,
+     "delta_E": 3.728542360425704e-08
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     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -456.4096394079193,
-     "delta_E": 1.4039905477901408e-08
+     "Etot": -456.4735781211685,
+     "delta_E": 1.2302669103362527e-08
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    "empty": []
@@ -421,38 +424,38 @@
      ],
      "complex128",
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@@ -464,38 +467,38 @@
      ],
      "complex128",
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_15d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-celldm1_15d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_11d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_11d3-dft.json
index 454157ed8..c9db6ecd8 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_11d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 50.0,
-  "ecutrho": 200.0,
+  "ecutwfc": 40.0,
+  "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 11.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
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+     6.0,
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@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -465.83047314795107,
+  "energy": -463.2293771581768,
   "odd_energy": 0.0,
-  "homo_energy": -7.2517,
+  "homo_energy": -7.2183,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
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   "lambda_ii": null,
@@ -227,222 +230,222 @@
     {
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      "eff iteration": 2,
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-     "Etot": -438.3121702694022,
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@@ -457,38 +460,38 @@
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+      -1.864566943013758e-15,
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+      1.283983234871821,
+      1.0728151948848843,
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+      0.608692954391015,
+      7.0687584000170185,
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+      -1.283983234871821,
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+      8.02471848891997e-16,
+      3.0297054357349884,
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+      -3.98723370060301,
+      3.090494676036257,
+      1.0728151948848843,
+      0.5257392559297972,
+      3.0297054357349884,
+      0.12499073562570763,
+      -10.828131463870657,
+      1.2981162261488187e-16,
+      1.6274097214669978,
+      -0.8311202364047447,
+      0.608692954391015,
+      -7.0687584000170185,
+      -3.98723370060301,
+      -3.090494676036257,
+      1.6274097214669978,
+      0.8311202364047447,
+      -17.586788246463392,
+      -4.543406791520866e-16
      ]
     ]
    },
@@ -500,38 +503,38 @@
      ],
      "complex128",
      [
-      -11.248870299842068,
-      7.796073017268755e-16,
-      3.279402581471506,
-      1.3337175243440018,
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-      1.9962225457463492,
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-      3.894348678446456e-16,
-      -2.534254355123559,
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-      1.8763621561585384,
-      2.31699425043239,
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-      2.8657557123136326,
-      -17.451405997293158,
-      4.413595168905984e-15,
-      2.5372090830258536,
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-      2.5372090830258536,
-      -4.245064883417681,
-      -12.724841086434935,
-      1.053244301670746e-15
+      -10.527983328269697,
+      1.0502940375204078e-15,
+      1.0014914313777292,
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+      -0.9033333719310225,
+      1.2954714901303497,
+      3.1058411034594604,
+      1.0014914313777292,
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+      -21.020915211170635,
+      9.182697167927724e-17,
+      -2.393514822827944,
+      -0.0586452316511929,
+      0.3024005547623647,
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+      -0.8006532748141892,
+      0.9033333719310225,
+      -2.393514822827944,
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+      1.961925659974919e-16,
+      -0.19381226189589287,
+      0.13628985244733827,
+      1.2954714901303497,
+      -3.1058411034594604,
+      0.3024005547623647,
+      4.975481121216748,
+      -0.19381226189589287,
+      -0.13628985244733827,
+      -13.717817400811077,
+      1.0030898111149962e-15
      ]
     ]
    }
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_11d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_11d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_12d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_12d3-dft.json
new file mode 100644
index 000000000..76a67ab90
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_12d3-dft.json
@@ -0,0 +1,535 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 40.0,
+  "ecutrho": 160.0,
+  "pseudopotentials": {
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
+  },
+  "ndr": 50,
+  "ndw": 51,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 8,
+  "celldm(1)": 12.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     3.7571,
+     3.0,
+     2.902317,
+     4.5142,
+     3.0,
+     3.488417,
+     3.0,
+     3.0,
+     3.488417
+    ]
+   ]
+  },
+  "tags": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     0,
+     0,
+     0
+    ]
+   ]
+  },
+  "cell": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     6.529177210563841,
+     0.0,
+     0.0,
+     0.0,
+     7.166969004415752,
+     0.0,
+     0.0,
+     0.0,
+     8.176923899269802
+    ]
+   ]
+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": -463.27666638271455,
+  "odd_energy": 0.0,
+  "homo_energy": -7.2296,
+  "lumo_energy": null,
+  "mp1_energy": null,
+  "mp2_energy": null,
+  "eigenvalues": [
+   [
+    -25.8628,
+    -13.3149,
+    -9.4237,
+    -7.2296
+   ],
+   [
+    -25.8628,
+    -13.3149,
+    -9.4237,
+    -7.2296
+   ]
+  ],
+  "lambda_ii": null,
+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "centres": [
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ],
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ]
+   ],
+   "spreads": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 1087.2288142169166
+    },
+    {
+     "iteration": 2,
+     "eff iteration": 2,
+     "Etot": 313.27203665546216
+    },
+    {
+     "iteration": 3,
+     "eff iteration": 3,
+     "Etot": -82.97443031133936,
+     "delta_E": 773.9567775614598
+    },
+    {
+     "iteration": 4,
+     "eff iteration": 4,
+     "Etot": -283.9488451549006,
+     "delta_E": 396.24646696680014
+    },
+    {
+     "iteration": 5,
+     "eff iteration": 5,
+     "Etot": -386.03206726449145,
+     "delta_E": 200.97441484356014
+    },
+    {
+     "iteration": 6,
+     "eff iteration": 6,
+     "Etot": -431.62285527729676,
+     "delta_E": 102.08322210958973
+    },
+    {
+     "iteration": 7,
+     "eff iteration": 7,
+     "Etot": -448.9385837153533,
+     "delta_E": 45.59078801280588
+    },
+    {
+     "iteration": 8,
+     "eff iteration": 8,
+     "Etot": -456.57106101108434,
+     "delta_E": 17.315728438056574
+    },
+    {
+     "iteration": 9,
+     "eff iteration": 9,
+     "Etot": -460.0829373722308,
+     "delta_E": 7.632477295730768
+    },
+    {
+     "iteration": 10,
+     "eff iteration": 10,
+     "Etot": -461.81901603009845,
+     "delta_E": 3.5118763611464416
+    },
+    {
+     "iteration": 11,
+     "eff iteration": 11,
+     "Etot": -462.6275067128163,
+     "delta_E": 1.7360786578677585
+    },
+    {
+     "iteration": 12,
+     "eff iteration": 12,
+     "Etot": -462.9718508870832,
+     "delta_E": 0.8084906827178222
+    },
+    {
+     "iteration": 13,
+     "eff iteration": 13,
+     "Etot": -463.136799242882,
+     "delta_E": 0.3443441742668962
+    },
+    {
+     "iteration": 14,
+     "eff iteration": 14,
+     "Etot": -463.211588327217,
+     "delta_E": 0.16494835579867895
+    },
+    {
+     "iteration": 15,
+     "eff iteration": 15,
+     "Etot": -463.2469544042875,
+     "delta_E": 0.07478908433510592
+    },
+    {
+     "iteration": 16,
+     "eff iteration": 16,
+     "Etot": -463.2628495129736,
+     "delta_E": 0.03536607707051807
+    },
+    {
+     "iteration": 17,
+     "eff iteration": 17,
+     "Etot": -463.2704075380391,
+     "delta_E": 0.015895108686113837
+    },
+    {
+     "iteration": 18,
+     "eff iteration": 18,
+     "Etot": -463.2737979513029,
+     "delta_E": 0.007558025065454421
+    },
+    {
+     "iteration": 19,
+     "eff iteration": 19,
+     "Etot": -463.27532878077994,
+     "delta_E": 0.003390413263832815
+    },
+    {
+     "iteration": 20,
+     "eff iteration": 20,
+     "Etot": -463.2760549702489,
+     "delta_E": 0.0015308294769210324
+    },
+    {
+     "iteration": 21,
+     "eff iteration": 21,
+     "Etot": -463.27644021069375,
+     "delta_E": 0.0007261894690600549
+    },
+    {
+     "iteration": 22,
+     "eff iteration": 22,
+     "Etot": -463.2765829333504,
+     "delta_E": 0.0003852404447538553
+    },
+    {
+     "iteration": 23,
+     "eff iteration": 23,
+     "Etot": -463.27662955470686,
+     "delta_E": 0.0001427226568637614
+    },
+    {
+     "iteration": 24,
+     "eff iteration": 24,
+     "Etot": -463.2766523440936,
+     "delta_E": 4.6621356436288965e-05
+    },
+    {
+     "iteration": 25,
+     "eff iteration": 25,
+     "Etot": -463.27666107964063,
+     "delta_E": 2.2789386656311357e-05
+    },
+    {
+     "iteration": 26,
+     "eff iteration": 26,
+     "Etot": -463.2766644144559,
+     "delta_E": 8.73554713124202e-06
+    },
+    {
+     "iteration": 27,
+     "eff iteration": 27,
+     "Etot": -463.2766657058203,
+     "delta_E": 3.334815089165339e-06
+    },
+    {
+     "iteration": 28,
+     "eff iteration": 28,
+     "Etot": -463.2766661447791,
+     "delta_E": 1.2913643632051334e-06
+    },
+    {
+     "iteration": 29,
+     "eff iteration": 29,
+     "Etot": -463.2766662990374,
+     "delta_E": 4.389590286585592e-07
+    },
+    {
+     "iteration": 30,
+     "eff iteration": 30,
+     "Etot": -463.2766663572434,
+     "delta_E": 1.5425817939879539e-07
+    },
+    {
+     "iteration": 31,
+     "eff iteration": 31,
+     "Etot": -463.2766663769509,
+     "delta_E": 5.8206022555802736e-08
+    },
+    {
+     "iteration": 32,
+     "eff iteration": 32,
+     "Etot": -463.27666638183615,
+     "delta_E": 1.970743371704076e-08
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -16.474359588869007,
+      -4.620851225467243e-16,
+      3.7893520842475947,
+      -1.3102577330513394,
+      3.7002093066118356,
+      -2.2344421404042203,
+      -0.23686694513440953,
+      3.751699698303626,
+      3.7893520842475947,
+      1.3102577330513394,
+      -9.740287327172949,
+      4.829213631084881e-16,
+      -2.4222984084150783,
+      2.6356904765337563,
+      -0.4711253504751673,
+      -1.9716647521962125,
+      3.7002093066118356,
+      2.2344421404042203,
+      -2.4222984084150783,
+      -2.6356904765337563,
+      -16.359907961328307,
+      1.2981162261488187e-16,
+      1.017742205128367,
+      -4.684213163210503,
+      -0.23686694513440953,
+      -3.751699698303626,
+      -0.4711253504751673,
+      1.9716647521962125,
+      1.017742205128367,
+      4.684213163210503,
+      -13.25650046221645,
+      2.5372271692908727e-16
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -16.324577997144594,
+      9.964517167767352e-16,
+      -3.080000941785798,
+      4.4177159812935765,
+      3.2041550303188386,
+      -0.11563865965653093,
+      3.279667064820314,
+      1.811500942105078,
+      -3.080000941785798,
+      -4.4177159812935765,
+      -14.81082430701165,
+      -1.5105352449731708e-15,
+      -1.1570931901121035,
+      4.621597634381254,
+      -1.0593273479072483,
+      3.1467403522589614,
+      3.2041550303188386,
+      0.11563865965653093,
+      -1.1570931901121035,
+      -4.621597634381254,
+      -12.524425215958193,
+      7.862453960651366e-16,
+      -2.1694812797211975,
+      -2.539148033452286,
+      3.279667064820314,
+      -1.811500942105078,
+      -1.0593273479072483,
+      -3.1467403522589614,
+      -2.1694812797211975,
+      2.539148033452286,
+      -12.171231583047362,
+      2.979766791841605e-16
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_12d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_12d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_13d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_13d3-dft.json
index 5a0a75ccd..25838bccd 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_13d3-dft.json
@@ -10,8 +10,8 @@
   "ecutwfc": 40.0,
   "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 13.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     8.26562,
+     7.0583544211276825,
      0.0,
      0.0,
      0.0,
-     6.6000000000000005,
+     7.747838008831505,
      0.0,
      0.0,
      0.0,
-     7.24471
+     8.839647798539605
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.27456619178105,
+  "energy": -463.25001172743606,
   "odd_energy": 0.0,
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   "eigenvalues": [
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@@ -227,204 +230,198 @@
     {
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-     "Etot": -463.2745661770499,
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@@ -439,38 +436,38 @@
      ],
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@@ -482,38 +479,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_13d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_13d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_14d3-dft.json
similarity index 55%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_14d3-dft.json
index b2e747860..3d4dd9140 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_14d3-dft.json
@@ -10,8 +10,8 @@
   "ecutwfc": 40.0,
   "ecutrho": 160.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 14.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
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@@ -83,15 +86,15 @@
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@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
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+  "energy": -463.2272534185117,
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@@ -227,180 +230,180 @@
     {
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_14d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_14d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_15d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_15d3-dft.json
new file mode 100644
index 000000000..ba31c5bd7
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_15d3-dft.json
@@ -0,0 +1,529 @@
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+      -1.3547075225887488,
+      -10.792801446350035,
+      1.0768464148734518e-16
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -20.951841245489014,
+      -2.0209309429816836e-16,
+      3.9682947155022603,
+      -1.2473575049198926,
+      4.176202897833788,
+      -0.6956758011350908,
+      -0.3504797003579542,
+      5.178212706603607,
+      3.9682947155022603,
+      1.2473575049198926,
+      -13.690898188828154,
+      1.1712548676842751e-15,
+      -1.3551191999923218,
+      -0.20185179161022554,
+      -0.09355158543459562,
+      0.24215749321056312,
+      4.176202897833788,
+      0.6956758011350908,
+      -1.3551191999923218,
+      0.20185179161022554,
+      -9.75918987056345,
+      -5.229343206474503e-16,
+      1.636168070616532,
+      -0.9370749655983236,
+      -0.3504797003579542,
+      -5.178212706603607,
+      -0.09355158543459562,
+      -0.24215749321056312,
+      1.636168070616532,
+      0.9370749655983236,
+      -11.478227458724726,
+      -1.7701584902029344e-17
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_15d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-celldm1_15d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_11d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_11d3-dft.json
index 72afb67bd..1f00254a1 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_11d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 20.0,
-  "ecutrho": 80.0,
+  "ecutwfc": 50.0,
+  "ecutrho": 200.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 11.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     8.26562,
+     6.0,
      0.0,
      0.0,
      0.0,
-     6.6000000000000005,
+     6.5861,
      0.0,
      0.0,
      0.0,
-     7.24471
+     7.5142
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -441.93876226151843,
+  "energy": -465.80011867781735,
   "odd_energy": 0.0,
-  "homo_energy": -6.9617,
+  "homo_energy": -7.2292,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -29.1168,
-    -13.2157,
-    -9.7775,
-    -6.9617
+    -25.5316,
+    -13.247,
+    -9.337,
+    -7.2292
    ],
    [
-    -29.1168,
-    -13.2157,
-    -9.7775,
-    -6.9617
+    -25.5316,
+    -13.247,
+    -9.337,
+    -7.2292
    ]
   ],
   "lambda_ii": null,
@@ -227,204 +230,204 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 567.7508076229426
+     "Etot": 1332.8357950407228
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 139.6328929172859
+     "Etot": 362.80552780817317
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -115.47625102626779,
-     "delta_E": 428.11791470566027
+     "Etot": -61.385890247412036,
+     "delta_E": 970.03026723254
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -272.2322853384114,
-     "delta_E": 255.10914394355453
+     "Etot": -274.78130359516285,
+     "delta_E": 424.19141805558814
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -359.4964522958727,
-     "delta_E": 156.75603431214466
+     "Etot": -379.64311739111025,
+     "delta_E": 213.39541334775188
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -397.88630843249206,
-     "delta_E": 87.26416695745992
+     "Etot": -427.02353844836557,
+     "delta_E": 104.86181379594605
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -417.03815479521563,
-     "delta_E": 38.38985613661994
+     "Etot": -446.26508477032394,
+     "delta_E": 47.380421057256164
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -428.8692545607406,
-     "delta_E": 19.151846362723575
+     "Etot": -455.67077653923303,
+     "delta_E": 19.241546321958115
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -435.27665534927286,
-     "delta_E": 11.831099765524973
+     "Etot": -460.380482470173,
+     "delta_E": 9.405691768909078
     },
     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -438.60833038817026,
-     "delta_E": 6.4074007885322715
+     "Etot": -462.98388982445766,
+     "delta_E": 4.709705930939924
     },
     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -440.29860759079304,
-     "delta_E": 3.331675038897368
+     "Etot": -464.4100034589477,
+     "delta_E": 2.60340735428455
     },
     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -441.13733259338267,
-     "delta_E": 1.690277202622745
+     "Etot": -465.06500606805974,
+     "delta_E": 1.426113634490158
     },
     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -441.53757109183044,
-     "delta_E": 0.8387250025895231
+     "Etot": -465.4122402900003,
+     "delta_E": 0.6550026091118438
     },
     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -441.738109861721,
-     "delta_E": 0.4002384984476865
+     "Etot": -465.59331400826505,
+     "delta_E": 0.34723422194063136
     },
     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -441.83929724499706,
-     "delta_E": 0.20053876989064728
+     "Etot": -465.69340519252927,
+     "delta_E": 0.1810737182647732
     },
     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -441.88920067693346,
-     "delta_E": 0.1011873832759806
+     "Etot": -465.7455367065975,
+     "delta_E": 0.10009118426421394
     },
     {
      "iteration": 17,
      "eff iteration": 17,
-     "Etot": -441.9142548278243,
-     "delta_E": 0.049903431936503546
+     "Etot": -465.7721881672968,
+     "delta_E": 0.05213151406817403
     },
     {
      "iteration": 18,
      "eff iteration": 18,
-     "Etot": -441.92630472093106,
-     "delta_E": 0.025054150890950748
+     "Etot": -465.7861242555193,
+     "delta_E": 0.02665146069927117
     },
     {
      "iteration": 19,
      "eff iteration": 19,
-     "Etot": -441.9323747647537,
-     "delta_E": 0.012049893106567637
+     "Etot": -465.79319770706127,
+     "delta_E": 0.01393608822258815
     },
     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -441.9354634792684,
-     "delta_E": 0.006070043822629634
+     "Etot": -465.79676715521435,
+     "delta_E": 0.0070734515420558365
     },
     {
      "iteration": 21,
      "eff iteration": 21,
-     "Etot": -441.9375025274676,
-     "delta_E": 0.0030887145147866055
+     "Etot": -465.7988931164525,
+     "delta_E": 0.0035694481530876877
     },
     {
      "iteration": 22,
      "eff iteration": 22,
-     "Etot": -441.93830302687263,
-     "delta_E": 0.0020390481991113436
+     "Etot": -465.7997451264121,
+     "delta_E": 0.002125961237985773
     },
     {
      "iteration": 23,
      "eff iteration": 23,
-     "Etot": -441.93855779977497,
-     "delta_E": 0.0008004994051168097
+     "Etot": -465.79998927490317,
+     "delta_E": 0.0008520099597526526
     },
     {
      "iteration": 24,
      "eff iteration": 24,
-     "Etot": -441.9386749285449,
-     "delta_E": 0.0002547729023470404
+     "Etot": -465.80007576583284,
+     "delta_E": 0.0002441484909750076
     },
     {
      "iteration": 25,
      "eff iteration": 25,
-     "Etot": -441.9387279344277,
-     "delta_E": 0.00011712876986844541
+     "Etot": -465.80010426682736,
+     "delta_E": 8.649092978183856e-05
     },
     {
      "iteration": 26,
      "eff iteration": 26,
-     "Etot": -441.9387490910799,
-     "delta_E": 5.300588282706158e-05
+     "Etot": -465.80011332363443,
+     "delta_E": 2.850099448907071e-05
     },
     {
      "iteration": 27,
      "eff iteration": 27,
-     "Etot": -441.9387572852867,
-     "delta_E": 2.1156652348607376e-05
+     "Etot": -465.8001166546779,
+     "delta_E": 9.056806993748746e-06
     },
     {
      "iteration": 28,
      "eff iteration": 28,
-     "Etot": -441.9387604903885,
-     "delta_E": 8.194206778895543e-06
+     "Etot": -465.8001178346184,
+     "delta_E": 3.3310433430800067e-06
     },
     {
      "iteration": 29,
      "eff iteration": 29,
-     "Etot": -441.93876164634554,
-     "delta_E": 3.205101729889113e-06
+     "Etot": -465.80011830920864,
+     "delta_E": 1.1799407096865461e-06
     },
     {
      "iteration": 30,
      "eff iteration": 30,
-     "Etot": -441.9387620633138,
-     "delta_E": 1.1559569869438122e-06
+     "Etot": -465.8001185403878,
+     "delta_E": 4.7459006572538863e-07
     },
     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -441.93876220496395,
-     "delta_E": 4.169681490223829e-07
+     "Etot": -465.80011863578716,
+     "delta_E": 2.3117927443710367e-07
     },
     {
      "iteration": 32,
      "eff iteration": 32,
-     "Etot": -441.9387622433513,
-     "delta_E": 1.4165030967025768e-07
+     "Etot": -465.8001186665425,
+     "delta_E": 9.539931559439829e-08
     },
     {
      "iteration": 33,
      "eff iteration": 33,
-     "Etot": -441.9387622552144,
-     "delta_E": 3.838731677047625e-08
+     "Etot": -465.80011867486735,
+     "delta_E": 3.075536765595435e-08
     },
     {
      "iteration": 34,
      "eff iteration": 34,
-     "Etot": -441.93876225916546,
-     "delta_E": 1.1863187937049246e-08
+     "Etot": -465.8001186774731,
+     "delta_E": 8.324813504968333e-09
     }
    ],
    "empty": []
@@ -439,38 +442,38 @@
      ],
      "complex128",
      [
-      -22.285821350466875,
-      -1.6078939619343323e-16,
-      4.111973471268007,
-      -1.0809134870165042,
-      5.945017135481106,
-      -3.097656514791708,
-      3.665026991245116,
-      0.09642936557068814,
-      4.111973471268007,
-      1.0809134870165042,
-      -11.112704460762037,
-      2.345459999518888e-16,
-      -2.26741833076816,
-      -1.3848807429775214,
-      -0.31217665719617355,
-      -0.7145084215738479,
-      5.945017135481106,
-      3.097656514791708,
-      -2.26741833076816,
-      1.3848807429775214,
-      -15.693827996215745,
-      1.8291637732096988e-16,
-      -3.98069909656996,
-      0.5167211916004721,
-      3.665026991245116,
-      -0.09642936557068814,
-      -0.31217665719617355,
-      0.7145084215738479,
-      -3.98069909656996,
-      -0.5167211916004721,
-      -9.979398678099868,
-      -5.251470187602039e-16
+      -12.86964338784263,
+      -3.481311697399104e-16,
+      -3.282789986852383,
+      2.0538436608202795,
+      -3.7941294838345687,
+      1.0168438264140862,
+      2.133285454765584,
+      4.684405070256049,
+      -3.282789986852383,
+      -2.0538436608202795,
+      -15.413677754216868,
+      8.201734337940262e-16,
+      -3.232407053006294,
+      0.6021706960375146,
+      1.967168097921164,
+      2.1414275329427626,
+      -3.7941294838345687,
+      -1.0168438264140862,
+      -3.232407053006294,
+      -0.6021706960375146,
+      -13.567646147094527,
+      -7.670686790879384e-17,
+      1.819127604255933,
+      4.383039393917565,
+      2.133285454765584,
+      -4.684405070256049,
+      1.967168097921164,
+      -2.1414275329427626,
+      1.819127604255933,
+      -4.383039393917565,
+      -13.493790561672023,
+      3.0092694333449897e-16
      ]
     ]
    },
@@ -482,38 +485,38 @@
      ],
      "complex128",
      [
-      -10.602369674184999,
-      7.936210564409823e-16,
-      -1.251879926658611,
-      -1.823281814489638,
-      2.137071204422112,
-      -0.29442610325727536,
-      0.06545361404538129,
-      0.49395409942999824,
-      -1.251879926658611,
-      1.823281814489638,
-      -24.20932809707403,
-      -1.6285458109866997e-15,
-      1.7141849532437239,
-      -4.126014481564622,
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-      1.346945861709663,
-      2.137071204422112,
-      0.29442610325727536,
-      1.7141849532437239,
-      4.126014481564622,
-      -12.924269180551542,
-      5.310475470608803e-16,
-      -2.2461533062888663,
-      -0.42912250933701224,
-      0.06545361404538129,
-      -0.49395409942999824,
-      7.03104318406927,
-      -1.346945861709663,
-      -2.2461533062888663,
-      0.42912250933701224,
-      -11.335786886406288,
-      1.0030898111149962e-15
+      -16.28765465168981,
+      -2.0283066033575292e-16,
+      -3.834300125004601,
+      0.3705902539492023,
+      3.2125628388234624,
+      -4.924007117096119,
+      -2.858465673076,
+      -2.3146865463174575,
+      -3.834300125004601,
+      -0.3705902539492023,
+      -11.511779091983142,
+      3.8500947161913816e-16,
+      2.8253461578311407,
+      0.03781762996418532,
+      0.9960603229974127,
+      -1.284260191139049,
+      3.2125628388234624,
+      4.924007117096119,
+      2.8253461578311407,
+      -0.03781762996418532,
+      -15.439223958854043,
+      1.342370188403892e-16,
+      -2.877625788761828,
+      3.1911712041611637,
+      -2.858465673076,
+      2.3146865463174575,
+      0.9960603229974127,
+      1.284260191139049,
+      -2.877625788761828,
+      -3.1911712041611637,
+      -12.106095180293758,
+      1.1801056601352897e-16
      ]
     ]
    }
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_11d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_11d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_12d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_12d3-dft.json
new file mode 100644
index 000000000..4a60b2f96
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_12d3-dft.json
@@ -0,0 +1,577 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 50.0,
+  "ecutrho": 200.0,
+  "pseudopotentials": {
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
+  },
+  "ndr": 50,
+  "ndw": 51,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 8,
+  "celldm(1)": 12.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     3.7571,
+     3.0,
+     2.902317,
+     4.5142,
+     3.0,
+     3.488417,
+     3.0,
+     3.0,
+     3.488417
+    ]
+   ]
+  },
+  "tags": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     0,
+     0,
+     0
+    ]
+   ]
+  },
+  "cell": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     6.529177210563841,
+     0.0,
+     0.0,
+     0.0,
+     7.166969004415752,
+     0.0,
+     0.0,
+     0.0,
+     8.176923899269802
+    ]
+   ]
+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": -465.8202704164446,
+  "odd_energy": 0.0,
+  "homo_energy": -7.243,
+  "lumo_energy": null,
+  "mp1_energy": null,
+  "mp2_energy": null,
+  "eigenvalues": [
+   [
+    -25.5426,
+    -13.2623,
+    -9.3477,
+    -7.243
+   ],
+   [
+    -25.5426,
+    -13.2623,
+    -9.3477,
+    -7.243
+   ]
+  ],
+  "lambda_ii": null,
+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "centres": [
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ],
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ]
+   ],
+   "spreads": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 1344.861449501846
+    },
+    {
+     "iteration": 2,
+     "eff iteration": 2,
+     "Etot": 375.63932804703813
+    },
+    {
+     "iteration": 3,
+     "eff iteration": 3,
+     "Etot": -29.248709499309584,
+     "delta_E": 969.2221214548023
+    },
+    {
+     "iteration": 4,
+     "eff iteration": 4,
+     "Etot": -253.86661623574494,
+     "delta_E": 404.8880375463393
+    },
+    {
+     "iteration": 5,
+     "eff iteration": 5,
+     "Etot": -369.11521863487616,
+     "delta_E": 224.61790673643614
+    },
+    {
+     "iteration": 6,
+     "eff iteration": 6,
+     "Etot": -420.6343313418402,
+     "delta_E": 115.24860239913014
+    },
+    {
+     "iteration": 7,
+     "eff iteration": 7,
+     "Etot": -440.60687960089564,
+     "delta_E": 51.51911270696292
+    },
+    {
+     "iteration": 8,
+     "eff iteration": 8,
+     "Etot": -449.0788683463602,
+     "delta_E": 19.97254825905553
+    },
+    {
+     "iteration": 9,
+     "eff iteration": 9,
+     "Etot": -452.7436630674535,
+     "delta_E": 8.471988745464474
+    },
+    {
+     "iteration": 10,
+     "eff iteration": 10,
+     "Etot": -454.6962000749843,
+     "delta_E": 3.664794721093283
+    },
+    {
+     "iteration": 11,
+     "eff iteration": 11,
+     "Etot": -456.0589341751765,
+     "delta_E": 1.9525370075306014
+    },
+    {
+     "iteration": 12,
+     "eff iteration": 12,
+     "Etot": -457.26391462778747,
+     "delta_E": 1.3627341001922724
+    },
+    {
+     "iteration": 13,
+     "eff iteration": 13,
+     "Etot": -458.6774310327124,
+     "delta_E": 1.2049804526109755
+    },
+    {
+     "iteration": 14,
+     "eff iteration": 14,
+     "Etot": -460.03752698157706,
+     "delta_E": 1.413516404925004
+    },
+    {
+     "iteration": 15,
+     "eff iteration": 15,
+     "Etot": -461.22044551134036,
+     "delta_E": 1.3600959488646236
+    },
+    {
+     "iteration": 16,
+     "eff iteration": 16,
+     "Etot": -462.1688064911112,
+     "delta_E": 1.1829185297632774
+    },
+    {
+     "iteration": 17,
+     "eff iteration": 17,
+     "Etot": -462.93165131235236,
+     "delta_E": 0.9483609797708441
+    },
+    {
+     "iteration": 18,
+     "eff iteration": 18,
+     "Etot": -463.56580055176204,
+     "delta_E": 0.7628448212411092
+    },
+    {
+     "iteration": 19,
+     "eff iteration": 19,
+     "Etot": -464.06327371159017,
+     "delta_E": 0.6341492394098734
+    },
+    {
+     "iteration": 20,
+     "eff iteration": 20,
+     "Etot": -464.43869626519376,
+     "delta_E": 0.4974731598281066
+    },
+    {
+     "iteration": 21,
+     "eff iteration": 21,
+     "Etot": -465.1348762417351,
+     "delta_E": 0.375422553603402
+    },
+    {
+     "iteration": 22,
+     "eff iteration": 22,
+     "Etot": -465.61627605886116,
+     "delta_E": 0.6961799765415426
+    },
+    {
+     "iteration": 23,
+     "eff iteration": 23,
+     "Etot": -465.75142899987054,
+     "delta_E": 0.48139981712607843
+    },
+    {
+     "iteration": 24,
+     "eff iteration": 24,
+     "Etot": -465.8003885434904,
+     "delta_E": 0.13515294100937694
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+    {
+     "iteration": 25,
+     "eff iteration": 25,
+     "Etot": -465.8143168943026,
+     "delta_E": 0.04895954361972054
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+    {
+     "iteration": 26,
+     "eff iteration": 26,
+     "Etot": -465.8181451034464,
+     "delta_E": 0.013928350812204723
+    },
+    {
+     "iteration": 27,
+     "eff iteration": 27,
+     "Etot": -465.8193645172251,
+     "delta_E": 0.0038282091437131624
+    },
+    {
+     "iteration": 28,
+     "eff iteration": 28,
+     "Etot": -465.8199052195496,
+     "delta_E": 0.0012194137788895003
+    },
+    {
+     "iteration": 29,
+     "eff iteration": 29,
+     "Etot": -465.8201458205926,
+     "delta_E": 0.0005407023243007953
+    },
+    {
+     "iteration": 30,
+     "eff iteration": 30,
+     "Etot": -465.8202258427352,
+     "delta_E": 0.00024060104308398623
+    },
+    {
+     "iteration": 31,
+     "eff iteration": 31,
+     "Etot": -465.82025508097865,
+     "delta_E": 8.002214278653509e-05
+    },
+    {
+     "iteration": 32,
+     "eff iteration": 32,
+     "Etot": -465.8202647170552,
+     "delta_E": 2.9238243190388173e-05
+    },
+    {
+     "iteration": 33,
+     "eff iteration": 33,
+     "Etot": -465.82026848868435,
+     "delta_E": 9.63607671691661e-06
+    },
+    {
+     "iteration": 34,
+     "eff iteration": 34,
+     "Etot": -465.8202697704377,
+     "delta_E": 3.771629206112988e-06
+    },
+    {
+     "iteration": 35,
+     "eff iteration": 35,
+     "Etot": -465.8202702039836,
+     "delta_E": 1.2817532987283737e-06
+    },
+    {
+     "iteration": 36,
+     "eff iteration": 36,
+     "Etot": -465.8202703465283,
+     "delta_E": 4.3354585038610276e-07
+    },
+    {
+     "iteration": 37,
+     "eff iteration": 37,
+     "Etot": -465.82027039382905,
+     "delta_E": 1.4254454653528168e-07
+    },
+    {
+     "iteration": 38,
+     "eff iteration": 38,
+     "Etot": -465.8202704099795,
+     "delta_E": 4.730097316678254e-08
+    },
+    {
+     "iteration": 39,
+     "eff iteration": 39,
+     "Etot": -465.8202704145619,
+     "delta_E": 1.615049782786961e-08
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -15.311718603935038,
+      1.1092993205271725e-15,
+      4.364156319436941,
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+      1.131779976499973,
+      1.409457509568196,
+      -11.32908476447706,
+      -4.425396225507337e-16
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -12.022285239914648,
+      -3.1272799993585187e-16,
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+      1.2656633204950981e-15,
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+      4.006109020500124,
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+      1.1387120786716964,
+      0.9267145809208618,
+      -2.960502160505577,
+      0.2285174411898993,
+      -11.280921076485551,
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+      0.3744086748757855,
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+      1.4696450644449228,
+      -1.413714380552187,
+      4.006109020500124,
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+      0.3744086748757855,
+      1.4365159275894726,
+      -10.912832053615764,
+      6.903618111791444e-16
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_12d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_12d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_13d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_13d3-dft.json
index 48d414487..6455bc9f4 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_13d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 40.0,
-  "ecutrho": 160.0,
+  "ecutwfc": 50.0,
+  "ecutrho": 200.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 13.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     9.01704,
+     7.0583544211276825,
      0.0,
      0.0,
      0.0,
-     7.199999999999999,
+     7.747838008831505,
      0.0,
      0.0,
      0.0,
-     7.90332
+     8.839647798539605
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.2249595886494,
+  "energy": -465.80523369416125,
   "odd_energy": 0.0,
-  "homo_energy": -7.2351,
+  "homo_energy": -7.2527,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -25.8671,
-    -13.3074,
-    -9.4234,
-    -7.2351
+    -25.5509,
+    -13.266,
+    -9.3524,
+    -7.2527
    ],
    [
-    -25.8671,
-    -13.3074,
-    -9.4234,
-    -7.2351
+    -25.5509,
+    -13.266,
+    -9.3524,
+    -7.2527
    ]
   ],
   "lambda_ii": null,
@@ -227,192 +230,192 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 1098.6272922641842
+     "Etot": 1351.1753281537347
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 334.0173730503685
+     "Etot": 388.78615977120177
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -66.74623388763261,
-     "delta_E": 764.6099192138155
+     "Etot": -43.254581503853274,
+     "delta_E": 962.389168382546
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -262.7741866797891,
-     "delta_E": 400.76360693800495
+     "Etot": -267.0698218463472,
+     "delta_E": 432.04074127505555
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -371.716158552712,
-     "delta_E": 196.02795279215735
+     "Etot": -377.08496523392705,
+     "delta_E": 223.8152403424928
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -423.8838715898936,
-     "delta_E": 108.94197187292336
+     "Etot": -426.03736464675126,
+     "delta_E": 110.01514338758065
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -445.02041306766193,
-     "delta_E": 52.16771303718275
+     "Etot": -446.90233757608104,
+     "delta_E": 48.95239941282394
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -454.50375789388517,
-     "delta_E": 21.13654147776804
+     "Etot": -457.21463916215646,
+     "delta_E": 20.86497292932948
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -458.78948574230225,
-     "delta_E": 9.483344826223208
+     "Etot": -461.8600788899237,
+     "delta_E": 10.31230158607543
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     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -461.03260490879796,
-     "delta_E": 4.2857278484173476
+     "Etot": -464.0432962004696,
+     "delta_E": 4.645439727767282
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -462.1888862402244,
-     "delta_E": 2.243119166495726
+     "Etot": -465.0467949718582,
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -462.7249832638996,
-     "delta_E": 1.1562813314263123
+     "Etot": -465.45381728402225,
+     "delta_E": 1.003498771388557
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -462.99479327667274,
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+     "Etot": -465.6445217888157,
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -463.1183517395388,
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+     "Etot": -465.7300987325451,
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -463.17629360057776,
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+     "Etot": -465.7712129331648,
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_13d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_13d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_14d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_14d3-dft.json
new file mode 100644
index 000000000..222b7af0f
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_14d3-dft.json
@@ -0,0 +1,535 @@
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+      -2.183195471250286e-16,
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+      0.7984215007464179,
+      -12.43694834766917,
+      8.9688030170282e-16
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
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+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_14d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_14d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_15d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_15d3-dft.json
new file mode 100644
index 000000000..6f5d16a54
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_15d3-dft.json
@@ -0,0 +1,535 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
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+  "ecutwfc": 50.0,
+  "ecutrho": 200.0,
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+   "H": "H_ONCV_PBE-1.0.upf"
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+  },
+  "ndr": 50,
+  "ndw": 51,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
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+  "ibrav": 8,
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+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
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+     1
+    ]
+   ]
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+  "positions": {
+   "__ndarray__": [
+    [
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+    "float64",
+    [
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+  "tags": {
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+  "cell": {
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+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": -465.82556869057436,
+  "odd_energy": 0.0,
+  "homo_energy": -7.2543,
+  "lumo_energy": null,
+  "mp1_energy": null,
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+    -9.3558,
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+  "orbital_data": {
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+    [
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+     [
+      0.0,
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+     [
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+   ],
+   "spreads": [
+    [
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+     0.0,
+     0.0
+    ],
+    [
+     0.0,
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+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
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+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 1374.0728012694149
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+    {
+     "iteration": 2,
+     "eff iteration": 2,
+     "Etot": 423.3639496018683
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+    {
+     "iteration": 3,
+     "eff iteration": 3,
+     "Etot": 6.805111119113449,
+     "delta_E": 950.7088516675464
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+    {
+     "iteration": 4,
+     "eff iteration": 4,
+     "Etot": -209.58824271614108,
+     "delta_E": 416.5588384827421
+    },
+    {
+     "iteration": 5,
+     "eff iteration": 5,
+     "Etot": -348.20251274760136,
+     "delta_E": 216.39335383525372
+    },
+    {
+     "iteration": 6,
+     "eff iteration": 6,
+     "Etot": -413.31709125164195,
+     "delta_E": 138.61427003145926
+    },
+    {
+     "iteration": 7,
+     "eff iteration": 7,
+     "Etot": -439.5885330587356,
+     "delta_E": 65.11457850404054
+    },
+    {
+     "iteration": 8,
+     "eff iteration": 8,
+     "Etot": -451.9780246522614,
+     "delta_E": 26.271441807093623
+    },
+    {
+     "iteration": 9,
+     "eff iteration": 9,
+     "Etot": -458.1862935349668,
+     "delta_E": 12.389491593526099
+    },
+    {
+     "iteration": 10,
+     "eff iteration": 10,
+     "Etot": -461.76606425131683,
+     "delta_E": 6.208268882705443
+    },
+    {
+     "iteration": 11,
+     "eff iteration": 11,
+     "Etot": -463.82703476999,
+     "delta_E": 3.5797707163499948
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+    {
+     "iteration": 12,
+     "eff iteration": 12,
+     "Etot": -464.81041816365183,
+     "delta_E": 2.0609705186729816
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+    {
+     "iteration": 13,
+     "eff iteration": 13,
+     "Etot": -465.3281093571907,
+     "delta_E": 0.9833833936619999
+    },
+    {
+     "iteration": 14,
+     "eff iteration": 14,
+     "Etot": -465.58278850137316,
+     "delta_E": 0.5176911935387101
+    },
+    {
+     "iteration": 15,
+     "eff iteration": 15,
+     "Etot": -465.71093702954323,
+     "delta_E": 0.2546791441825029
+    },
+    {
+     "iteration": 16,
+     "eff iteration": 16,
+     "Etot": -465.7710502721339,
+     "delta_E": 0.12814852817017386
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+    {
+     "iteration": 17,
+     "eff iteration": 17,
+     "Etot": -465.7990405253892,
+     "delta_E": 0.06011324259061239
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+    {
+     "iteration": 18,
+     "eff iteration": 18,
+     "Etot": -465.8128019902571,
+     "delta_E": 0.027990253255192738
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+    {
+     "iteration": 19,
+     "eff iteration": 19,
+     "Etot": -465.81941243509357,
+     "delta_E": 0.013761464867902348
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+    {
+     "iteration": 20,
+     "eff iteration": 20,
+     "Etot": -465.8225591750003,
+     "delta_E": 0.006610444836574026
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+    {
+     "iteration": 21,
+     "eff iteration": 21,
+     "Etot": -465.8244909221503,
+     "delta_E": 0.0031467399068128305
+    },
+    {
+     "iteration": 22,
+     "eff iteration": 22,
+     "Etot": -465.82524371095053,
+     "delta_E": 0.0019317471500073771
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+    {
+     "iteration": 23,
+     "eff iteration": 23,
+     "Etot": -465.82545233889925,
+     "delta_E": 0.0007527888001202409
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+    {
+     "iteration": 24,
+     "eff iteration": 24,
+     "Etot": -465.8255313315528,
+     "delta_E": 0.00020862794861877098
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+    {
+     "iteration": 25,
+     "eff iteration": 25,
+     "Etot": -465.82555752442244,
+     "delta_E": 7.899265351408346e-05
+    },
+    {
+     "iteration": 26,
+     "eff iteration": 26,
+     "Etot": -465.8255653457111,
+     "delta_E": 2.6192869759307662e-05
+    },
+    {
+     "iteration": 27,
+     "eff iteration": 27,
+     "Etot": -465.8255676983074,
+     "delta_E": 7.82128864116988e-06
+    },
+    {
+     "iteration": 28,
+     "eff iteration": 28,
+     "Etot": -465.82556836504597,
+     "delta_E": 2.352596434162191e-06
+    },
+    {
+     "iteration": 29,
+     "eff iteration": 29,
+     "Etot": -465.82556856968296,
+     "delta_E": 6.667385595462186e-07
+    },
+    {
+     "iteration": 30,
+     "eff iteration": 30,
+     "Etot": -465.8255686491646,
+     "delta_E": 2.0463677749509567e-07
+    },
+    {
+     "iteration": 31,
+     "eff iteration": 31,
+     "Etot": -465.82556867744574,
+     "delta_E": 7.94818027227128e-08
+    },
+    {
+     "iteration": 32,
+     "eff iteration": 32,
+     "Etot": -465.82556868725953,
+     "delta_E": 2.8281183430381185e-08
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -15.411323497041431,
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+      1.4189780819343847,
+      -9.062755181941549,
+      2.0504335844850657e-15
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
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+      1.0917360275962829,
+      -16.840270023019883,
+      2.551978490042564e-16
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_15d3-dft_metadata.json
similarity index 100%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft_metadata.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-celldm1_15d3-dft_metadata.json
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_11d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_11d3-dft.json
index 2403e63d6..d843ba879 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_11d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 40.0,
-  "ecutrho": 160.0,
+  "ecutwfc": 60.0,
+  "ecutrho": 240.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 11.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     7.5142,
+     6.0,
      0.0,
      0.0,
      0.0,
-     6.0,
+     6.5861,
      0.0,
      0.0,
      0.0,
-     6.5861
+     7.5142
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.21611929031604,
+  "energy": -466.6666335093597,
   "odd_energy": 0.0,
-  "homo_energy": -7.1851,
+  "homo_energy": -7.2288,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -25.8215,
-    -13.2752,
-    -9.3822,
-    -7.1851
+    -25.4195,
+    -13.2216,
+    -9.3043,
+    -7.2288
    ],
    [
-    -25.8215,
-    -13.2752,
-    -9.3822,
-    -7.1851
+    -25.4195,
+    -13.2216,
+    -9.3043,
+    -7.2288
    ]
   ],
   "lambda_ii": null,
@@ -227,198 +230,192 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 1078.1733982145206
+     "Etot": 1594.8814119801343
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 295.75222560566624
+     "Etot": 411.4655945079434
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -98.72588089280532,
-     "delta_E": 782.4211726088546
+     "Etot": -44.256262108932866,
+     "delta_E": 1183.4158174722036
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -304.15536241021084,
-     "delta_E": 394.4781064984773
+     "Etot": -266.5357728805724,
+     "delta_E": 455.7218566168687
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -396.2700949661973,
-     "delta_E": 205.42948151740603
+     "Etot": -376.1636725661604,
+     "delta_E": 222.2795107716401
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -434.7469481978053,
-     "delta_E": 92.11473255598753
+     "Etot": -426.74690869918214,
+     "delta_E": 109.6278996855888
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -448.30226327589384,
-     "delta_E": 38.47685323160692
+     "Etot": -447.98894186112375,
+     "delta_E": 50.583236133020684
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -454.5186120478912,
-     "delta_E": 13.55531507808881
+     "Etot": -457.8864295813555,
+     "delta_E": 21.24203316194159
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -458.08572849762027,
-     "delta_E": 6.216348771997158
+     "Etot": -462.5228808282636,
+     "delta_E": 9.897487720231712
     },
     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -460.45739738642493,
-     "delta_E": 3.567116449729338
+     "Etot": -464.76359452774943,
+     "delta_E": 4.636451246908369
     },
     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -461.7801362533333,
-     "delta_E": 2.371668888804643
+     "Etot": -465.88285960241865,
+     "delta_E": 2.240713699485875
     },
     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -462.45457338727766,
-     "delta_E": 1.3227388669082873
+     "Etot": -466.3190282794468,
+     "delta_E": 1.119265074668995
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -462.828410564881,
-     "delta_E": 0.6744371339442549
+     "Etot": -466.5129556424618,
+     "delta_E": 0.43616867702833156
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -463.020592201676,
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+     "Etot": -466.59579769901376,
+     "delta_E": 0.19392736301481503
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -463.11888876714596,
-     "delta_E": 0.1921816367951175
+     "Etot": -466.6352532731451,
+     "delta_E": 0.08284205655216134
     },
     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -463.1676934362765,
-     "delta_E": 0.09829656547000218
+     "Etot": -466.65295077325095,
+     "delta_E": 0.03945557413136389
     },
     {
      "iteration": 17,
      "eff iteration": 17,
-     "Etot": -463.19222851522227,
-     "delta_E": 0.0488046691305366
+     "Etot": -466.66047660866514,
+     "delta_E": 0.017697500105756006
     },
     {
      "iteration": 18,
      "eff iteration": 18,
-     "Etot": -463.20363674580625,
-     "delta_E": 0.02453507894566659
+     "Etot": -466.66386145756184,
+     "delta_E": 0.007525835414179421
     },
     {
      "iteration": 19,
      "eff iteration": 19,
-     "Etot": -463.2093204777265,
-     "delta_E": 0.011408230583961721
+     "Etot": -466.66537746445493,
+     "delta_E": 0.00338484889659512
     },
     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -463.21250840516234,
-     "delta_E": 0.005683731920375495
+     "Etot": -466.6660629472409,
+     "delta_E": 0.0015160068930922257
     },
     {
      "iteration": 21,
      "eff iteration": 21,
-     "Etot": -463.2146150539704,
-     "delta_E": 0.0031879274357423672
+     "Etot": -466.666411208919,
+     "delta_E": 0.0006854827859873402
     },
     {
      "iteration": 22,
      "eff iteration": 22,
-     "Etot": -463.2156404552682,
-     "delta_E": 0.002106648808026869
+     "Etot": -466.6665490604713,
+     "delta_E": 0.00034826167807575314
     },
     {
      "iteration": 23,
      "eff iteration": 23,
-     "Etot": -463.21594966863796,
-     "delta_E": 0.0010254012978207628
+     "Etot": -466.6665979898386,
+     "delta_E": 0.0001378515524112363
     },
     {
      "iteration": 24,
      "eff iteration": 24,
-     "Etot": -463.216064874118,
-     "delta_E": 0.00030921336983687523
+     "Etot": -466.66661938309335,
+     "delta_E": 4.892936718710259e-05
     },
     {
      "iteration": 25,
      "eff iteration": 25,
-     "Etot": -463.21610238249497,
-     "delta_E": 0.00011520548002188477
+     "Etot": -466.66662814534016,
+     "delta_E": 2.139325485543952e-05
     },
     {
      "iteration": 26,
      "eff iteration": 26,
-     "Etot": -463.21611432374976,
-     "delta_E": 3.7508376769602205e-05
+     "Etot": -466.66663150233865,
+     "delta_E": 8.7622468205238e-06
     },
     {
      "iteration": 27,
      "eff iteration": 27,
-     "Etot": -463.21611790355615,
-     "delta_E": 1.1941254912039915e-05
+     "Etot": -466.6666328063852,
+     "delta_E": 3.356998350570238e-06
     },
     {
      "iteration": 28,
      "eff iteration": 28,
-     "Etot": -463.2161188594801,
-     "delta_E": 3.579806504534024e-06
+     "Etot": -466.6666332636241,
+     "delta_E": 1.3040466721105683e-06
     },
     {
      "iteration": 29,
      "eff iteration": 29,
-     "Etot": -463.21611911285015,
-     "delta_E": 9.55923837504125e-07
+     "Etot": -466.66663342286995,
+     "delta_E": 4.572389703162536e-07
     },
     {
      "iteration": 30,
      "eff iteration": 30,
-     "Etot": -463.21611921348904,
-     "delta_E": 2.533699797597512e-07
+     "Etot": -466.66663348266235,
+     "delta_E": 1.5924589427200627e-07
     },
     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -463.2161192619781,
-     "delta_E": 1.0063906025216157e-07
+     "Etot": -466.66663350125884,
+     "delta_E": 5.979225374297312e-08
     },
     {
      "iteration": 32,
      "eff iteration": 32,
-     "Etot": -463.2161192826204,
-     "delta_E": 4.8489003094810796e-08
-    },
-    {
-     "iteration": 33,
-     "eff iteration": 33,
-     "Etot": -463.21611928855225,
-     "delta_E": 2.0642273769449737e-08
+     "Etot": -466.66663350758745,
+     "delta_E": 1.859654984504152e-08
     }
    ],
    "empty": []
@@ -433,38 +430,38 @@
      ],
      "complex128",
      [
-      -16.443046948920227,
-      1.3866241506589654e-16,
-      1.6080854331617522,
-      5.562786185403157,
-      3.2856328347477644,
-      5.312227270997728,
-      0.2565521302865689,
-      -3.120451940092755,
-      1.6080854331617522,
-      -5.562786185403157,
-      -15.368873781881861,
-      -1.4441543015905607e-15,
-      -1.3583583554417966,
-      0.8196183712130044,
-      2.171349552714203,
-      -0.7752456854675768,
-      3.2856328347477644,
-      -5.312227270997728,
-      -1.3583583554417966,
-      -0.8196183712130044,
-      -12.764620482049883,
-      -1.0030898111149962e-16,
-      1.5570484795864,
-      1.5773016462474374,
-      0.2565521302865689,
-      3.120451940092755,
-      2.171349552714203,
-      0.7752456854675768,
-      1.5570484795864,
-      -1.5773016462474374,
-      -11.08745990336724,
-      -7.714940753134456e-16
+      -13.609999959928295,
+      -2.950264150338223e-17,
+      -1.238986397463745,
+      -4.029766215579938,
+      4.537003881875467,
+      0.5838759756970203,
+      1.9747555191236077,
+      -0.9941162332307777,
+      -1.238986397463745,
+      4.029766215579938,
+      -16.181977642954944,
+      6.490581130744094e-16,
+      -1.0936757377521595,
+      -5.877956804692947,
+      0.9256926468267354,
+      -1.9955722880973392,
+      4.537003881875467,
+      -0.5838759756970203,
+      -1.0936757377521595,
+      5.877956804692947,
+      -15.067873477838601,
+      6.962623394798208e-16,
+      -0.9420366143723325,
+      2.139120100395635,
+      1.9747555191236077,
+      0.9941162332307777,
+      0.9256926468267354,
+      1.9955722880973392,
+      -0.9420366143723325,
+      -2.139120100395635,
+      -10.314373776380732,
+      9.735871696116142e-16
      ]
     ]
    },
@@ -476,38 +473,38 @@
      ],
      "complex128",
      [
-      -11.744221562759964,
-      -1.1742051318346135e-15,
-      -1.3234733847139117,
-      3.697077794346921,
-      0.8414553602783259,
-      -1.3010956297621667,
-      -0.7089451537580908,
-      -2.399255309967737,
-      -1.3234733847139117,
-      -3.697077794346921,
-      -21.93955664774002,
-      -1.973726716576272e-15,
-      -2.1989414038565083,
-      -3.3799542252260077,
-      4.316630255179675,
-      -1.0278368533635729,
-      0.8414553602783259,
-      1.3010956297621667,
-      -2.1989414038565083,
-      3.3799542252260077,
-      -10.1109628956757,
-      -7.788697356892912e-16,
-      -0.2748122457469376,
-      -0.14110057652122837,
-      -0.7089451537580908,
-      2.399255309967737,
-      4.316630255179675,
-      1.0278368533635729,
-      -0.2748122457469376,
-      0.14110057652122837,
-      -11.869280195698794,
-      -8.083723771926734e-16
+      -9.137952112100841,
+      -7.670686790879384e-16,
+      1.5679059137470475,
+      1.4303932751886033,
+      -1.9934686514400308,
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+      2.571248184855608,
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+      1.5679059137470475,
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+      4.10179507584604,
+      0.3086310079839411,
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+      1.006240681278742,
+      -1.9934686514400308,
+      0.8229916827922694,
+      4.10179507584604,
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+      -2.8322535843246945e-16,
+      2.651883109103914,
+      0.3308777366151173,
+      2.571248184855608,
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+      -1.006240681278742,
+      2.651883109103914,
+      -0.3308777366151173,
+      -19.377424240058243,
+      2.5962324522976375e-16
      ]
     ]
    }
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_11d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_11d3-dft_metadata.json
new file mode 100644
index 000000000..47ab98a8b
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_11d3-dft_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_51.save/H_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft.cpo", "dft.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_12d3-dft.json
similarity index 55%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_12d3-dft.json
index 55811692f..cbb359f02 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_12d3-dft.json
@@ -10,8 +10,8 @@
   "ecutwfc": 60.0,
   "ecutrho": 240.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 12.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     8.26562,
+     6.529177210563841,
      0.0,
      0.0,
      0.0,
-     6.6000000000000005,
+     7.166969004415752,
      0.0,
      0.0,
      0.0,
-     7.24471
+     8.176923899269802
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -466.6673229451448,
+  "energy": -466.67412078693764,
   "odd_energy": 0.0,
-  "homo_energy": -7.2257,
+  "homo_energy": -7.2429,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -25.419,
-    -13.2267,
-    -9.3004,
-    -7.2257
+    -25.4323,
+    -13.235,
+    -9.3155,
+    -7.2429
    ],
    [
-    -25.419,
-    -13.2267,
-    -9.3004,
-    -7.2257
+    -25.4323,
+    -13.235,
+    -9.3155,
+    -7.2429
    ]
   ],
   "lambda_ii": null,
@@ -227,192 +230,186 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 1609.827687240227
+     "Etot": 1606.796304483693
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 425.8631913029286
+     "Etot": 424.033817420197
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -28.464753958075104,
-     "delta_E": 1183.964495937312
+     "Etot": -33.99410246965842,
+     "delta_E": 1182.7624870634977
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -250.49129937430848,
-     "delta_E": 454.327945261007
+     "Etot": -247.01383267127648,
+     "delta_E": 458.0279198898568
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -365.26643435109645,
-     "delta_E": 222.02654541623204
+     "Etot": -363.19273625462307,
+     "delta_E": 213.0197302016175
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -417.1254243631676,
-     "delta_E": 114.77513497678875
+     "Etot": -421.42839868282425,
+     "delta_E": 116.17890358334691
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -439.17707806499186,
-     "delta_E": 51.858990012072496
+     "Etot": -447.20610584131265,
+     "delta_E": 58.23566242820113
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -450.30980132214535,
-     "delta_E": 22.05165370182432
+     "Etot": -458.4084347460886,
+     "delta_E": 25.77770715848844
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -456.1364371572807,
-     "delta_E": 11.132723257153433
+     "Etot": -463.03678638636495,
+     "delta_E": 11.202328904775877
     },
     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -459.4919074895689,
-     "delta_E": 5.826635835135114
+     "Etot": -465.00474599187356,
+     "delta_E": 4.6283516402764775
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -461.8995065358044,
-     "delta_E": 3.3554703322884496
+     "Etot": -465.98310529543284,
+     "delta_E": 1.9679596055084771
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -463.7752644764187,
-     "delta_E": 2.4075990462354575
+     "Etot": -466.37962590949144,
+     "delta_E": 0.9783593035593011
     },
     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -465.18505979665275,
-     "delta_E": 1.8757579406143294
+     "Etot": -466.5515436875607,
+     "delta_E": 0.3965206140588069
     },
     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -466.040702333936,
-     "delta_E": 1.409795320233976
+     "Etot": -466.62042790114657,
+     "delta_E": 0.17191777806911002
     },
     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -466.42544809687087,
-     "delta_E": 0.8556425372830609
+     "Etot": -466.65093874009654,
+     "delta_E": 0.06888421358579665
     },
     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -466.5791139213962,
-     "delta_E": 0.3847457629349959
+     "Etot": -466.66421754309374,
+     "delta_E": 0.030510838950063176
     },
     {
      "iteration": 17,
      "eff iteration": 17,
-     "Etot": -466.6327126988859,
-     "delta_E": 0.15366582452538977
+     "Etot": -466.6697618211907,
+     "delta_E": 0.013278802997090134
     },
     {
      "iteration": 18,
      "eff iteration": 18,
-     "Etot": -466.6541638153109,
-     "delta_E": 0.05359877748948887
+     "Etot": -466.6722482797803,
+     "delta_E": 0.005544278097164574
     },
     {
      "iteration": 19,
      "eff iteration": 19,
-     "Etot": -466.6624820861009,
-     "delta_E": 0.021451116425108843
+     "Etot": -466.67330447476155,
+     "delta_E": 0.002486458589615683
     },
     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -466.6654993885742,
-     "delta_E": 0.008318270790009477
+     "Etot": -466.6737520918147,
+     "delta_E": 0.001056194981254532
     },
     {
      "iteration": 21,
      "eff iteration": 21,
-     "Etot": -466.66647181403994,
-     "delta_E": 0.003017302473263737
+     "Etot": -466.67397412208095,
+     "delta_E": 0.0004476170530908583
     },
     {
      "iteration": 22,
      "eff iteration": 22,
-     "Etot": -466.66703500486835,
-     "delta_E": 0.0009724254657027105
+     "Etot": -466.674061204931,
+     "delta_E": 0.00022203026630548503
     },
     {
      "iteration": 23,
      "eff iteration": 23,
-     "Etot": -466.66722402121235,
-     "delta_E": 0.0005631908284809247
+     "Etot": -466.67409599914197,
+     "delta_E": 8.70828500080818e-05
     },
     {
      "iteration": 24,
      "eff iteration": 24,
-     "Etot": -466.66728876031067,
-     "delta_E": 0.00018901634393439092
+     "Etot": -466.6741118340702,
+     "delta_E": 3.479421078859e-05
     },
     {
      "iteration": 25,
      "eff iteration": 25,
-     "Etot": -466.6673119577251,
-     "delta_E": 6.473909831782773e-05
+     "Etot": -466.6741177071265,
+     "delta_E": 1.5834928308726148e-05
     },
     {
      "iteration": 26,
      "eff iteration": 26,
-     "Etot": -466.6673194940286,
-     "delta_E": 2.3197414370168598e-05
+     "Etot": -466.6741197692542,
+     "delta_E": 5.873056256597421e-06
     },
     {
      "iteration": 27,
      "eff iteration": 27,
-     "Etot": -466.667321897406,
-     "delta_E": 7.536303569598404e-06
+     "Etot": -466.6741204643744,
+     "delta_E": 2.062127902134395e-06
     },
     {
      "iteration": 28,
      "eff iteration": 28,
-     "Etot": -466.66732258213614,
-     "delta_E": 2.403377583859135e-06
+     "Etot": -466.6741206769342,
+     "delta_E": 6.951200908540048e-07
     },
     {
      "iteration": 29,
      "eff iteration": 29,
-     "Etot": -466.6673227787188,
-     "delta_E": 6.847301218992209e-07
+     "Etot": -466.67412074917235,
+     "delta_E": 2.1255981279346574e-07
     },
     {
      "iteration": 30,
      "eff iteration": 30,
-     "Etot": -466.6673229013956,
-     "delta_E": 1.9658255523177107e-07
+     "Etot": -466.6741207756019,
+     "delta_E": 7.223809741899592e-08
     },
     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -466.66732293252164,
-     "delta_E": 1.2267673022807146e-07
-    },
-    {
-     "iteration": 32,
-     "eff iteration": 32,
-     "Etot": -466.667322943339,
-     "delta_E": 3.112601675222432e-08
+     "Etot": -466.67412078424206,
+     "delta_E": 2.6429678085630087e-08
     }
    ],
    "empty": []
@@ -427,38 +424,38 @@
      ],
      "complex128",
      [
-      -18.158943572034303,
-      1.8586664147130814e-16,
-      5.794909444957403,
-      3.9593627180993027,
-      -0.08760710735976279,
-      2.423451734228323,
-      2.188265418749475,
-      -1.365441203395484,
-      5.794909444957403,
-      -3.9593627180993027,
-      -15.726640656920798,
-      2.10943886749183e-15,
-      0.8892403983747157,
-      -0.9758457785340093,
-      -2.788317931324588,
-      0.5002113414297774,
-      -0.08760710735976279,
-      -2.423451734228323,
-      0.8892403983747157,
-      0.9758457785340093,
-      -10.37086506869148,
-      1.4124389619744245e-16,
-      0.7879752359187497,
-      2.4130781811290625,
-      2.188265418749475,
-      1.365441203395484,
-      -2.788317931324588,
-      -0.5002113414297774,
-      0.7879752359187497,
-      -2.4130781811290625,
-      -10.915392045615837,
-      -7.375660375845561e-18
+      -17.35526722849986,
+      7.877205281403059e-16,
+      2.1727330504753595,
+      -3.595016729001102,
+      0.006358010593397802,
+      0.7834911755750533,
+      -3.105330727667962,
+      4.510684459164909,
+      2.1727330504753595,
+      3.595016729001102,
+      -12.663366230536521,
+      1.0030898111149962e-15,
+      0.3121806011777775,
+      0.837064356677831,
+      4.965383028343,
+      -2.65631580671128,
+      0.006358010593397802,
+      -0.7834911755750533,
+      0.3121806011777775,
+      -0.837064356677831,
+      -10.137795020104592,
+      1.26271305634476e-15,
+      0.8717432797322534,
+      1.8366992467733305,
+      -3.105330727667962,
+      -4.510684459164909,
+      4.965383028343,
+      2.65631580671128,
+      0.8717432797322534,
+      -1.8366992467733305,
+      -15.069392178446845,
+      -1.581341584581288e-15
      ]
     ]
    },
@@ -470,38 +467,38 @@
      ],
      "complex128",
      [
-      -10.616434657877635,
-      -8.983554337779893e-16,
-      -2.693738684618747,
-      -2.1221649250146943,
-      1.160502997713577,
-      2.2872582555326963,
-      0.7259988639410044,
-      -1.4822252760098882,
-      -2.693738684618747,
-      2.1221649250146943,
-      -21.551907381770558,
-      -9.88338490363305e-16,
-      1.68738051792302,
-      4.705763479210299,
-      0.7260740667283921,
-      -1.2023702234190972,
-      1.160502997713577,
-      -2.2872582555326963,
-      1.68738051792302,
-      -4.705763479210299,
-      -14.059474490666231,
-      9.912887545136434e-16,
-      -0.9502028818692619,
-      1.87941508158707,
-      0.7259988639410044,
-      1.4822252760098882,
-      0.7260740667283921,
-      1.2023702234190972,
-      -0.9502028818692619,
-      -1.87941508158707,
-      -8.9440118356027,
-      2.065184905236757e-16
+      -17.328851781975324,
+      3.894348678446456e-16,
+      2.4990052528244964,
+      -1.163443333646671,
+      6.006641624018686,
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+      5.871202040695615,
+      0.6171865044849593,
+      2.4990052528244964,
+      1.163443333646671,
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+      -1.1851397871544478,
+      -0.04021500106570377,
+      -1.0368071525727525,
+      6.006641624018686,
+      0.7156194458761224,
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+      1.1851397871544478,
+      -11.639452842489755,
+      6.992126036301593e-16,
+      -2.73995940363217,
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+      5.871202040695615,
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+      -0.04021500106570377,
+      1.0368071525727525,
+      -2.73995940363217,
+      0.7410173922328078,
+      -12.63869097020389,
+      -5.694009810152774e-16
      ]
     ]
    }
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_12d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_12d3-dft_metadata.json
new file mode 100644
index 000000000..47ab98a8b
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_12d3-dft_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_51.save/H_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft.cpo", "dft.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_13d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_13d3-dft.json
index 8912093af..a5b8cebe4 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_13d3-dft.json
@@ -7,11 +7,11 @@
   "tot_magnetization": 0,
   "nelup": 4,
   "neldw": 4,
-  "ecutwfc": 20.0,
-  "ecutrho": 80.0,
+  "ecutwfc": 60.0,
+  "ecutrho": 240.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 13.33835675502157,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     9.76846,
+     7.0583544211276825,
      0.0,
      0.0,
      0.0,
-     7.800000000000001,
+     7.747838008831505,
      0.0,
      0.0,
      0.0,
-     8.56193
+     8.839647798539605
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -442.2610658677523,
+  "energy": -466.67413314906935,
   "odd_energy": 0.0,
-  "homo_energy": -7.0088,
+  "homo_energy": -7.2479,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -29.0822,
-    -13.2593,
-    -9.7794,
-    -7.0088
+    -25.4392,
+    -13.2433,
+    -9.3206,
+    -7.2479
    ],
    [
-    -29.0822,
-    -13.2593,
-    -9.7794,
-    -7.0088
+    -25.4392,
+    -13.2433,
+    -9.3206,
+    -7.2479
    ]
   ],
   "lambda_ii": null,
@@ -227,186 +230,186 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 584.3583790191609
+     "Etot": 1618.737711202384
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 167.33178707288374
+     "Etot": 446.9571511636875
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -117.74785201415315,
-     "delta_E": 417.0265919462783
+     "Etot": 20.14683965613339,
+     "delta_E": 1171.7805600386848
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -291.06736828241634,
-     "delta_E": 285.0796390870437
+     "Etot": -228.11618500132312,
+     "delta_E": 426.8103115075484
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -382.1918476944061,
-     "delta_E": 173.3195162682632
+     "Etot": -365.06702794283365,
+     "delta_E": 248.26302465745735
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -418.57522385856566,
-     "delta_E": 91.12447941198941
+     "Etot": -427.521982142907,
+     "delta_E": 136.95084294151079
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -432.52950609714935,
-     "delta_E": 36.38337616415853
+     "Etot": -452.7465706401078,
+     "delta_E": 62.45495420007421
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -438.3841103068342,
-     "delta_E": 13.954282238583714
+     "Etot": -461.7755928364244,
+     "delta_E": 25.22458849720074
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     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -440.7523360401094,
-     "delta_E": 5.854604209685118
+     "Etot": -464.8302084236801,
+     "delta_E": 9.029022196316644
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     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -441.68382571783553,
-     "delta_E": 2.3682257332751564
+     "Etot": -465.9066191210417,
+     "delta_E": 3.0546155872556597
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -442.0314635019705,
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+     "Etot": -466.3612489923838,
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -442.1695115795839,
-     "delta_E": 0.3476377841349691
+     "Etot": -466.5348344380589,
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     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -442.22257922516917,
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -442.24450211904195,
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     {
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-     "Etot": -442.2536196463323,
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-     "Etot": -442.2576303605635,
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-     "Etot": -442.26027893631823,
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     {
      "iteration": 19,
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-     "Etot": -442.26069032001135,
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     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -442.2608873819229,
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-     "Etot": -442.26098323817826,
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-     "Etot": -442.2610480706239,
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     {
      "iteration": 25,
      "eff iteration": 25,
-     "Etot": -442.2610636190073,
-     "delta_E": 1.088230715707035e-05
+     "Etot": -466.6741312436942,
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     },
     {
      "iteration": 26,
      "eff iteration": 26,
-     "Etot": -442.2610651666637,
-     "delta_E": 4.666076047620575e-06
+     "Etot": -466.67413246051495,
+     "delta_E": 3.4628818925187796e-06
     },
     {
      "iteration": 27,
      "eff iteration": 27,
-     "Etot": -442.26106564180714,
-     "delta_E": 1.5476564190170292e-06
+     "Etot": -466.6741328998754,
+     "delta_E": 1.2168208748110006e-06
     },
     {
      "iteration": 28,
      "eff iteration": 28,
-     "Etot": -442.26106579682875,
-     "delta_E": 4.751434291648788e-07
+     "Etot": -466.6741330611265,
+     "delta_E": 4.393604201681251e-07
     },
     {
      "iteration": 29,
      "eff iteration": 29,
-     "Etot": -442.2610658462346,
-     "delta_E": 1.5502180934439962e-07
+     "Etot": -466.6741331209292,
+     "delta_E": 1.6125111168328578e-07
     },
     {
      "iteration": 30,
      "eff iteration": 30,
-     "Etot": -442.2610658620365,
-     "delta_E": 4.94057650614089e-08
+     "Etot": -466.6741331423405,
+     "delta_E": 5.980269456258609e-08
     },
     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -442.26106586584694,
-     "delta_E": 1.580189046189385e-08
+     "Etot": -466.6741331481449,
+     "delta_E": 2.141122079911482e-08
     }
    ],
    "empty": []
@@ -421,38 +424,38 @@
      ],
      "complex128",
      [
-      -12.956955988245179,
-      5.5464966026358605e-16,
-      -1.076593984172038,
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+      2.887806145583397,
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+      -2.0459754380087825,
+      0.06471231636363971,
+      1.3625189853278934,
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+      1.3821416252344032,
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+      -0.06471231636363971,
+      -11.490376853527756,
+      2.4118409429014982e-15
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     ]
    },
@@ -464,38 +467,38 @@
      ],
      "complex128",
      [
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diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_13d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_13d3-dft_metadata.json
new file mode 100644
index 000000000..47ab98a8b
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_13d3-dft_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_51.save/H_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft.cpo", "dft.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_14d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_14d3-dft.json
new file mode 100644
index 000000000..5c84ace1c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_14d3-dft.json
@@ -0,0 +1,541 @@
+{
+ "_parameters": {
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+  "esic_conv_thr": 8e-09,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 60.0,
+  "ecutrho": 240.0,
+  "pseudopotentials": {
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+   "H": "H_ONCV_PBE-1.0.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
+  },
+  "ndr": 50,
+  "ndw": 51,
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+  "do_orbdep": false,
+  "fixed_state": false,
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+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
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+     3
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+    [
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+     1
+    ]
+   ]
+  },
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+     false,
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+ "results": {
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+   "spreads": [
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+    [
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+  "convergence": {
+   "filled": [
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+      2.0113425844930843e-15
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -11.503468043735015,
+      -5.149593878660674e-16,
+      0.7703321156654813,
+      -2.4548786236817888,
+      3.351994148253063,
+      0.6614902905835548,
+      -3.190412945688072,
+      -0.43235468256631415,
+      0.7703321156654813,
+      2.4548786236817888,
+      -13.31038426336269,
+      5.310475470608804e-17,
+      0.021235504843106094,
+      -6.174054498861332,
+      2.906611685304971,
+      1.280936547464931,
+      3.351994148253063,
+      -0.6614902905835548,
+      0.021235504843106094,
+      6.174054498861332,
+      -16.0137050054268,
+      1.9707764524259337e-15,
+      4.027942336102491,
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+      -3.190412945688072,
+      0.43235468256631415,
+      2.906611685304971,
+      -1.280936547464931,
+      4.027942336102491,
+      0.9376483776644963,
+      -14.43395084851531,
+      2.76808533905484e-15
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_14d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_14d3-dft_metadata.json
new file mode 100644
index 000000000..47ab98a8b
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_14d3-dft_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_51.save/H_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft.cpo", "dft.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_15d3-dft.json
similarity index 54%
rename from tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json
rename to tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_15d3-dft.json
index b5f1b9a37..b037ed083 100644
--- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_15d3-dft.json
@@ -10,8 +10,8 @@
   "ecutwfc": 60.0,
   "ecutrho": 240.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -24,7 +24,10 @@
   "do_outerloop": true,
   "which_compensation": "tcc",
   "maxiter": 300,
-  "ibrav": 0,
+  "ibrav": 8,
+  "celldm(1)": 15.338356755021572,
+  "celldm(2)": 1.0976833333333333,
+  "celldm(3)": 1.2523666666666666,
   "__koopmans_name__": "KoopmansCPSettingsDict",
   "__koopmans_module__": "koopmans.settings._koopmans_cp"
  },
@@ -83,15 +86,15 @@
     ],
     "float64",
     [
-     9.76846,
+     8.116708842255365,
      0.0,
      0.0,
      0.0,
-     7.800000000000001,
+     8.90957601766301,
      0.0,
      0.0,
      0.0,
-     8.56193
+     10.16509559707921
     ]
    ]
   },
@@ -111,24 +114,24 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -466.6716363358891,
+  "energy": -466.6775480035916,
   "odd_energy": 0.0,
-  "homo_energy": -7.2491,
+  "homo_energy": -7.2544,
   "lumo_energy": null,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
-    -25.4386,
-    -13.2426,
-    -9.3201,
-    -7.2491
+    -25.4429,
+    -13.2456,
+    -9.3237,
+    -7.2544
    ],
    [
-    -25.4386,
-    -13.2426,
-    -9.3201,
-    -7.2491
+    -25.4429,
+    -13.2456,
+    -9.3237,
+    -7.2544
    ]
   ],
   "lambda_ii": null,
@@ -227,210 +230,204 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 1632.9888411018587
+     "Etot": 1632.6835227725444
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": 468.78569304179763
+     "Etot": 465.33822434051274
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": 72.78576935544815,
-     "delta_E": 1164.2031480600588
+     "Etot": 34.85409209659768,
+     "delta_E": 1167.3452984320222
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -201.37007812613783,
-     "delta_E": 395.9999236863525
+     "Etot": -189.12566710166936,
+     "delta_E": 430.4841322439175
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -345.45446246733036,
-     "delta_E": 274.1558474815969
+     "Etot": -329.7011226739599,
+     "delta_E": 223.97975919826678
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -406.5927280077453,
-     "delta_E": 144.0843843411917
+     "Etot": -400.9658814561321,
+     "delta_E": 140.57545557228917
     },
     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -432.1105740713775,
-     "delta_E": 61.138265540415766
+     "Etot": -434.4089726205048,
+     "delta_E": 71.26475878217298
     },
     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -445.2682873786513,
-     "delta_E": 25.51784606363219
+     "Etot": -450.4551981826158,
+     "delta_E": 33.44309116437216
     },
     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -453.24063007588256,
-     "delta_E": 13.15771330727404
+     "Etot": -458.3857790090952,
+     "delta_E": 16.046225562111065
     },
     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -458.41427156148995,
-     "delta_E": 7.972342697231355
+     "Etot": -462.3048265069145,
+     "delta_E": 7.9305808264793285
     },
     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -461.854334380201,
-     "delta_E": 5.173641485607328
+     "Etot": -464.53553604863606,
+     "delta_E": 3.9190474978193244
     },
     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -463.8241364222022,
-     "delta_E": 3.4400628187110196
+     "Etot": -465.6128590246083,
+     "delta_E": 2.230709541721511
     },
     {
      "iteration": 13,
      "eff iteration": 13,
-     "Etot": -464.99231925220835,
-     "delta_E": 1.9698020420011098
+     "Etot": -466.1650108402512,
+     "delta_E": 1.0773229759722753
     },
     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -465.6974480482721,
-     "delta_E": 1.1681828300063297
+     "Etot": -466.4246671016618,
+     "delta_E": 0.5521518156430059
     },
     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -466.1095723493249,
-     "delta_E": 0.7051287960635871
+     "Etot": -466.55400176132315,
+     "delta_E": 0.2596562614104465
     },
     {
      "iteration": 16,
      "eff iteration": 16,
-     "Etot": -466.36197198972155,
-     "delta_E": 0.4121243010529921
+     "Etot": -466.6190412092244,
+     "delta_E": 0.12933465966157073
     },
     {
      "iteration": 17,
      "eff iteration": 17,
-     "Etot": -466.4982677270815,
-     "delta_E": 0.2523996403965864
+     "Etot": -466.6494871128375,
+     "delta_E": 0.06503944790107122
     },
     {
      "iteration": 18,
      "eff iteration": 18,
-     "Etot": -466.57333314527494,
-     "delta_E": 0.1362957373600201
+     "Etot": -466.6643008729799,
+     "delta_E": 0.030445903613059128
     },
     {
      "iteration": 19,
      "eff iteration": 19,
-     "Etot": -466.61741484420156,
-     "delta_E": 0.07506541819342866
+     "Etot": -466.6714722459202,
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     },
     {
      "iteration": 20,
      "eff iteration": 20,
-     "Etot": -466.6417835550496,
-     "delta_E": 0.04408169892662592
+     "Etot": -466.67467500113844,
+     "delta_E": 0.007171372940489057
     },
     {
      "iteration": 21,
      "eff iteration": 21,
-     "Etot": -466.6606713258997,
-     "delta_E": 0.02436871084793875
+     "Etot": -466.67643594735995,
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     {
      "iteration": 22,
      "eff iteration": 22,
-     "Etot": -466.66821751514107,
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     {
      "iteration": 23,
      "eff iteration": 23,
-     "Etot": -466.6704962611926,
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     {
      "iteration": 24,
      "eff iteration": 24,
-     "Etot": -466.6712727691923,
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     {
      "iteration": 25,
      "eff iteration": 25,
-     "Etot": -466.67153386657674,
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+     "Etot": -466.6775291596294,
+     "delta_E": 9.749761078569572e-05
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     {
      "iteration": 26,
      "eff iteration": 26,
-     "Etot": -466.6716062762412,
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     {
      "iteration": 27,
      "eff iteration": 27,
-     "Etot": -466.67162627020116,
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     {
      "iteration": 28,
      "eff iteration": 28,
-     "Etot": -466.67163272469924,
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+     "Etot": -466.67754708063615,
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     {
      "iteration": 29,
      "eff iteration": 29,
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     {
      "iteration": 30,
      "eff iteration": 30,
-     "Etot": -466.6716358703268,
-     "delta_E": 2.2799764734332593e-06
+     "Etot": -466.6775478792013,
+     "delta_E": 5.66804544640719e-07
     },
     {
      "iteration": 31,
      "eff iteration": 31,
-     "Etot": -466.67163618016815,
-     "delta_E": 8.656509643398364e-07
+     "Etot": -466.6775479673498,
+     "delta_E": 2.3176057673649645e-07
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     {
      "iteration": 32,
      "eff iteration": 32,
-     "Etot": -466.6716362851202,
-     "delta_E": 3.0984127947167353e-07
+     "Etot": -466.677547994805,
+     "delta_E": 8.814835972150306e-08
     },
     {
      "iteration": 33,
      "eff iteration": 33,
-     "Etot": -466.67163632109066,
-     "delta_E": 1.0495218216924859e-07
+     "Etot": -466.6775480018694,
+     "delta_E": 2.745539193837767e-08
     },
     {
      "iteration": 34,
      "eff iteration": 34,
-     "Etot": -466.6716363318939,
-     "delta_E": 3.5970363704263265e-08
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-    {
-     "iteration": 35,
-     "eff iteration": 35,
-     "Etot": -466.67163633523603,
-     "delta_E": 1.0803444746303667e-08
+     "Etot": -466.6775480039312,
+     "delta_E": 7.064374559434906e-09
     }
    ],
    "empty": []
@@ -445,38 +442,38 @@
      ],
      "complex128",
      [
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-      -3.835343395439692e-16
+      -15.299902989658403,
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+      5.228151872941538,
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+      1.3910468940195801,
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+      0.6255063739215907,
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+      1.3910468940195801,
+      1.5358950122205224,
+      -0.1996871987346048,
+      -1.450417505562611,
+      -8.489479790919138,
+      3.962204753904234e-15,
+      1.7079332652218275,
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+      -14.656349633957497,
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    },
@@ -488,38 +485,38 @@
      ],
      "complex128",
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     ]
    }
diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_15d3-dft_metadata.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_15d3-dft_metadata.json
new file mode 100644
index 000000000..47ab98a8b
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-celldm1_15d3-dft_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_51.save/H_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O_ONCV_PBE-1.0.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft.cpo", "dft.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin1.json
new file mode 100644
index 000000000..ba3c9244b
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin1.json
@@ -0,0 +1,420 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 10,
+  "nr2b": 10,
+  "nr3b": 10,
+  "nelec": 8,
+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 98,
+  "ndw": 98,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     5.0,
+     5.7632390000000004,
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+     5.0,
+     6.526478000000001,
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+     5.0,
+     5.0,
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+    ]
+   ]
+  },
+  "cell": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     10.0,
+     0.0,
+     0.0,
+     0.0,
+     11.526478000000001,
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+     0.0,
+     0.0,
+     10.596309
+    ]
+   ]
+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": -474.30862470555735,
+  "odd_energy": 0.0,
+  "homo_energy": -7.3081,
+  "lumo_energy": null,
+  "mp1_energy": null,
+  "mp2_energy": null,
+  "eigenvalues": [
+   [
+    -26.8263,
+    -13.3003,
+    -9.7214,
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+   ]
+  ],
+  "lambda_ii": null,
+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "centres": [
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
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+   ],
+   "spreads": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 859.7619877878676
+    },
+    {
+     "iteration": 2,
+     "eff iteration": 2,
+     "Etot": 301.72425319730417
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+    {
+     "iteration": 3,
+     "eff iteration": 3,
+     "Etot": -54.31335182205489,
+     "delta_E": 558.0377345905745
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+    {
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+     "eff iteration": 4,
+     "Etot": -243.82592198459392,
+     "delta_E": 356.03760501936125
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+    {
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+     "eff iteration": 5,
+     "Etot": -368.353949564729,
+     "delta_E": 189.51257016253933
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+     "eff iteration": 6,
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+    {
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+     "Etot": -453.4061209630885,
+     "delta_E": 58.944585751973825
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+     "delta_E": 5.139165317864141
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+    {
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+     "eff iteration": 11,
+     "Etot": -473.7437165230069,
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+    {
+     "iteration": 12,
+     "eff iteration": 12,
+     "Etot": -474.080182385264,
+     "delta_E": 0.8723159477427609
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+    {
+     "iteration": 13,
+     "eff iteration": 13,
+     "Etot": -474.2171211024802,
+     "delta_E": 0.3364658622571399
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+    {
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+     "eff iteration": 14,
+     "Etot": -474.28421113962014,
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+    {
+     "iteration": 15,
+     "eff iteration": 15,
+     "Etot": -474.3017802955333,
+     "delta_E": 0.06709003713981923
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+    {
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+     "eff iteration": 16,
+     "Etot": -474.30631516919664,
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+    {
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+     "eff iteration": 17,
+     "Etot": -474.30793112408827,
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+    {
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+    {
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+     "eff iteration": 19,
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+    {
+     "iteration": 20,
+     "eff iteration": 20,
+     "Etot": -474.30860792093796,
+     "delta_E": 0.00016085675921961393
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+    {
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+     "eff iteration": 21,
+     "Etot": -474.3086162977672,
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+    {
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+     "eff iteration": 22,
+     "Etot": -474.30862144555033,
+     "delta_E": 8.376829184910228e-06
+    },
+    {
+     "iteration": 23,
+     "eff iteration": 23,
+     "Etot": -474.3086234945253,
+     "delta_E": 5.14778317537459e-06
+    },
+    {
+     "iteration": 24,
+     "eff iteration": 24,
+     "Etot": -474.3086242915383,
+     "delta_E": 2.0489748862780915e-06
+    },
+    {
+     "iteration": 25,
+     "eff iteration": 25,
+     "Etot": -474.30862456459397,
+     "delta_E": 7.970131128765635e-07
+    },
+    {
+     "iteration": 26,
+     "eff iteration": 26,
+     "Etot": -474.3086246602101,
+     "delta_E": 2.7305575844351323e-07
+    },
+    {
+     "iteration": 27,
+     "eff iteration": 27,
+     "Etot": -474.30862469047383,
+     "delta_E": 9.561596260137354e-08
+    },
+    {
+     "iteration": 28,
+     "eff iteration": 28,
+     "Etot": -474.3086247016898,
+     "delta_E": 3.026377906583031e-08
+    },
+    {
+     "iteration": 29,
+     "eff iteration": 29,
+     "Etot": -474.308624704085,
+     "delta_E": 1.1215953795283123e-08
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
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+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2.json
new file mode 100644
index 000000000..2ec79f2d5
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2.json
@@ -0,0 +1,359 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 10,
+  "nr2b": 10,
+  "nr3b": 10,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 99,
+  "ndw": 51,
+  "restart_mode": "restart",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
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+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
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+    "float64",
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+  "cell": {
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+  "pbc": {
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+    [
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+    "bool",
+    [
+     false,
+     false,
+     false
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+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
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+    -13.3003,
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+  ],
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+  "orbital_data": {
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+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
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+     0.0,
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+   "centres": [
+    [
+     [
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+      0.0,
+      0.0
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+     [
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+      0.0,
+      0.0
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+     [
+      0.0,
+      0.0,
+      0.0
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+     [
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+    [
+     [
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+     [
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+   ],
+   "spreads": [
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+    [
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+  },
+  "convergence": {
+   "filled": [
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+    {
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+    {
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+     "Etot": -474.3086247055756,
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+    {
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+     "eff iteration": 5,
+     "Etot": -474.3086247055884,
+     "delta_E": 6.47717513044486e-11
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+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
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+     [
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+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2_dummy.json
new file mode 100644
index 000000000..622fed198
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
+ "_parameters": {
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+  "esic_conv_thr": 8e-09,
+  "nr1b": 10,
+  "nr2b": 10,
+  "nr3b": 10,
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+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
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+  },
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+  "ndw": 99,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": false,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "do_outerloop_empty": false,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
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+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_101010-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin1.json
new file mode 100644
index 000000000..5154b5bbb
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin1.json
@@ -0,0 +1,420 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 12,
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+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
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+  },
+  "pseudo_dir": {
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+  "fixed_state": false,
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+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
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+    [
+     3
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+    "int64",
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+   ]
+  },
+  "positions": {
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+     false,
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+  "__ase_objtype__": "atoms"
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+  "convergence": {
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+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2.json
new file mode 100644
index 000000000..b393d1361
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2.json
@@ -0,0 +1,371 @@
+{
+ "_parameters": {
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+  "esic_conv_thr": 8e-09,
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+  "pseudopotentials": {
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+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
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+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2_dummy.json
new file mode 100644
index 000000000..3e04cee8f
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
+ "_parameters": {
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+  "pseudopotentials": {
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+  "do_outerloop_empty": false,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
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+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 859.438908615647
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
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+      2.8322535843246945e-16
+     ]
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+   },
+   {
+    "__ndarray__": [
+     [
+      4,
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+     ],
+     "complex128",
+     [
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+      1.6720492103088753,
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+      94.0948422170267,
+      7.080633960811739e-17
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_121212-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin1.json
new file mode 100644
index 000000000..e6c36a655
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin1.json
@@ -0,0 +1,426 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 14,
+  "nr2b": 14,
+  "nr3b": 14,
+  "nelec": 8,
+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 98,
+  "ndw": 98,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     5.0,
+     5.7632390000000004,
+     5.596309,
+     5.0,
+     6.526478000000001,
+     5.0,
+     5.0,
+     5.0,
+     5.0
+    ]
+   ]
+  },
+  "cell": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     10.0,
+     0.0,
+     0.0,
+     0.0,
+     11.526478000000001,
+     0.0,
+     0.0,
+     0.0,
+     10.596309
+    ]
+   ]
+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": -474.41765052732234,
+  "odd_energy": 0.0,
+  "homo_energy": -7.348,
+  "lumo_energy": null,
+  "mp1_energy": null,
+  "mp2_energy": null,
+  "eigenvalues": [
+   [
+    -26.8665,
+    -13.3396,
+    -9.7586,
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+   ]
+  ],
+  "lambda_ii": null,
+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "centres": [
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ]
+   ],
+   "spreads": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 859.6662876166031
+    },
+    {
+     "iteration": 2,
+     "eff iteration": 2,
+     "Etot": 301.3029465961839
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+    {
+     "iteration": 3,
+     "eff iteration": 3,
+     "Etot": -54.58607946336924,
+     "delta_E": 558.3633410204305
+    },
+    {
+     "iteration": 4,
+     "eff iteration": 4,
+     "Etot": -244.35199271333485,
+     "delta_E": 355.8890260595576
+    },
+    {
+     "iteration": 5,
+     "eff iteration": 5,
+     "Etot": -368.7934857962379,
+     "delta_E": 189.76591324996429
+    },
+    {
+     "iteration": 6,
+     "eff iteration": 6,
+     "Etot": -427.7653872223346,
+     "delta_E": 124.44149308290358
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+    {
+     "iteration": 7,
+     "eff iteration": 7,
+     "Etot": -453.80999931323026,
+     "delta_E": 58.97190142609668
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+    {
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+     "eff iteration": 8,
+     "Etot": -465.8427736339665,
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+    {
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+     "eff iteration": 10,
+     "Etot": -473.0143881037839,
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+    {
+     "iteration": 11,
+     "eff iteration": 11,
+     "Etot": -473.86775072569566,
+     "delta_E": 2.1173192700829406
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+    {
+     "iteration": 12,
+     "eff iteration": 12,
+     "Etot": -474.19607756744375,
+     "delta_E": 0.853362621911913
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+    {
+     "iteration": 13,
+     "eff iteration": 13,
+     "Etot": -474.32912156615237,
+     "delta_E": 0.3283268417479974
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+    {
+     "iteration": 14,
+     "eff iteration": 14,
+     "Etot": -474.38135512740274,
+     "delta_E": 0.13304399870865524
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+    {
+     "iteration": 15,
+     "eff iteration": 15,
+     "Etot": -474.40328017226926,
+     "delta_E": 0.05223356125025033
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+    {
+     "iteration": 16,
+     "eff iteration": 16,
+     "Etot": -474.4118745628175,
+     "delta_E": 0.02192504486653616
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+    {
+     "iteration": 17,
+     "eff iteration": 17,
+     "Etot": -474.41537953162884,
+     "delta_E": 0.008594390548209657
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+    {
+     "iteration": 18,
+     "eff iteration": 18,
+     "Etot": -474.41673256160755,
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+    {
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+     "eff iteration": 19,
+     "Etot": -474.4172771595874,
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+    {
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+     "eff iteration": 20,
+     "Etot": -474.41749781634894,
+     "delta_E": 0.0005445979800997781
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+    {
+     "iteration": 21,
+     "eff iteration": 21,
+     "Etot": -474.4176070362752,
+     "delta_E": 0.00022065676130750427
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+    {
+     "iteration": 22,
+     "eff iteration": 22,
+     "Etot": -474.4176365289154,
+     "delta_E": 0.00010921992644748421
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+    {
+     "iteration": 23,
+     "eff iteration": 23,
+     "Etot": -474.4176450780462,
+     "delta_E": 2.9492640140766754e-05
+    },
+    {
+     "iteration": 24,
+     "eff iteration": 24,
+     "Etot": -474.41764856540493,
+     "delta_E": 8.549130744063092e-06
+    },
+    {
+     "iteration": 25,
+     "eff iteration": 25,
+     "Etot": -474.4176498190053,
+     "delta_E": 3.487358847313814e-06
+    },
+    {
+     "iteration": 26,
+     "eff iteration": 26,
+     "Etot": -474.41765028199967,
+     "delta_E": 1.2536003053610195e-06
+    },
+    {
+     "iteration": 27,
+     "eff iteration": 27,
+     "Etot": -474.4176504453428,
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+    {
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+     "eff iteration": 28,
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+     "delta_E": 1.6334304590190638e-07
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+    {
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+     "eff iteration": 29,
+     "Etot": -474.41765051195574,
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+    {
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+     "eff iteration": 30,
+     "Etot": -474.4176505213094,
+     "delta_E": 1.4450094344744349e-08
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -12.13944626985671,
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+      -1.468263491444106e-15
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2.json
new file mode 100644
index 000000000..bfdb07d74
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2.json
@@ -0,0 +1,371 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 14,
+  "nr2b": 14,
+  "nr3b": 14,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
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+ "prefix": "dft_nspin2",
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+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
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+  },
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+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
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+ },
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+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
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+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2_dummy.json
new file mode 100644
index 000000000..5cf1b58e6
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
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+  "esic_conv_thr": 8e-09,
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+  "nr2b": 14,
+  "nr3b": 14,
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+  "pseudopotentials": {
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+   "H": "H.upf"
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+  },
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+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": false,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "do_outerloop_empty": false,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
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+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_141414-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin1.json
new file mode 100644
index 000000000..6faa58067
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin1.json
@@ -0,0 +1,420 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 16,
+  "nr2b": 16,
+  "nr3b": 16,
+  "nelec": 8,
+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 98,
+  "ndw": 98,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
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+  "cell": {
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+    ],
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+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
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+  "odd_energy": 0.0,
+  "homo_energy": -7.3687,
+  "lumo_energy": null,
+  "mp1_energy": null,
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+  "eigenvalues": [
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+  "orbital_data": {
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+    [
+     0.0,
+     0.0,
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+    [
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+      0.0
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+     [
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+     [
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+   ],
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+    [
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+  "convergence": {
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+     "eff iteration": 1,
+     "Etot": 859.628610286407
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+     "iteration": 2,
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+     "Etot": 301.2694016844722
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+     "Etot": -474.4295213178272,
+     "delta_E": 0.1330808747703435
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+    {
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+    {
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+     "eff iteration": 24,
+     "Etot": -474.4532988854666,
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+    {
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+     "eff iteration": 25,
+     "Etot": -474.4532991212105,
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+    {
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+     "eff iteration": 26,
+     "Etot": -474.4532992604242,
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+    {
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+     "eff iteration": 27,
+     "Etot": -474.4532993190702,
+     "delta_E": 1.3921373173014192e-07
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+    {
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+     "eff iteration": 28,
+     "Etot": -474.4532993418823,
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+    {
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+     "eff iteration": 29,
+     "Etot": -474.4532993542464,
+     "delta_E": 2.281212743814887e-08
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+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
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+     [
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+     ],
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+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2.json
new file mode 100644
index 000000000..2c3a9e38d
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2.json
@@ -0,0 +1,377 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 16,
+  "nr2b": 16,
+  "nr3b": 16,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 99,
+  "ndw": 51,
+  "restart_mode": "restart",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
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+    "int64",
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+  "positions": {
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+  "pbc": {
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+     false,
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+  "__ase_objtype__": "atoms"
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+ "results": {
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+  "convergence": {
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+   "empty": []
+  },
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+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2_dummy.json
new file mode 100644
index 000000000..c89b56e45
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 16,
+  "nr2b": 16,
+  "nr3b": 16,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 50,
+  "ndw": 99,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": false,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "do_outerloop_empty": false,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
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+   "__ndarray__": [
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+    "int64",
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+   ]
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+  "positions": {
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+    [
+     false,
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+  },
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+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_161616-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin1.json
new file mode 100644
index 000000000..d0287dc64
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin1.json
@@ -0,0 +1,420 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 18,
+  "nr2b": 18,
+  "nr3b": 18,
+  "nelec": 8,
+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
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+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
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+    [
+     3
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+    "int64",
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+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
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+     3,
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+    "float64",
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+  "cell": {
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+    [
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+    [
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+     false,
+     false,
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+  },
+  "__ase_objtype__": "atoms"
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+  "convergence": {
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+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2.json
new file mode 100644
index 000000000..afe981b64
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2.json
@@ -0,0 +1,389 @@
+{
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+  "esic_conv_thr": 8e-09,
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+  "nr2b": 18,
+  "nr3b": 18,
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+  "pseudopotentials": {
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+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
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+  "pbc": {
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+    [
+     false,
+     false,
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+ },
+ "_directory": {
+  "__path__": "."
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+ "prefix": "dft_nspin2",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2_dummy.json
new file mode 100644
index 000000000..f755c27aa
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
+ "_parameters": {
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+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
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+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 859.2867096256567
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
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+      95.34631201606017,
+      3.776338112432928e-16
+     ]
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+   {
+    "__ndarray__": [
+     [
+      4,
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+     ],
+     "complex128",
+     [
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+      1.6725947240504708,
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+      94.08639690471678,
+      2.3602113202705794e-17
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_181818-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin1.json
new file mode 100644
index 000000000..646abc367
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin1.json
@@ -0,0 +1,420 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 20,
+  "nr2b": 20,
+  "nr3b": 20,
+  "nelec": 8,
+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 98,
+  "ndw": 98,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     5.0,
+     5.7632390000000004,
+     5.596309,
+     5.0,
+     6.526478000000001,
+     5.0,
+     5.0,
+     5.0,
+     5.0
+    ]
+   ]
+  },
+  "cell": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     10.0,
+     0.0,
+     0.0,
+     0.0,
+     11.526478000000001,
+     0.0,
+     0.0,
+     0.0,
+     10.596309
+    ]
+   ]
+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": -474.4926032447051,
+  "odd_energy": 0.0,
+  "homo_energy": -7.3938,
+  "lumo_energy": null,
+  "mp1_energy": null,
+  "mp2_energy": null,
+  "eigenvalues": [
+   [
+    -26.9028,
+    -13.3686,
+    -9.8001,
+    -7.3938
+   ]
+  ],
+  "lambda_ii": null,
+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "centres": [
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
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+    ]
+   ],
+   "spreads": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 859.5912602650368
+    },
+    {
+     "iteration": 2,
+     "eff iteration": 2,
+     "Etot": 301.25687260317784
+    },
+    {
+     "iteration": 3,
+     "eff iteration": 3,
+     "Etot": -54.542562974788865,
+     "delta_E": 558.3343876618669
+    },
+    {
+     "iteration": 4,
+     "eff iteration": 4,
+     "Etot": -244.2892863639925,
+     "delta_E": 355.79943557796315
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+    {
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+     "eff iteration": 5,
+     "Etot": -368.8031955941849,
+     "delta_E": 189.74672338920337
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+    {
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+     "eff iteration": 6,
+     "Etot": -427.819783066264,
+     "delta_E": 124.51390923019133
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+    {
+     "iteration": 7,
+     "eff iteration": 7,
+     "Etot": -453.8653891371673,
+     "delta_E": 59.01658747207854
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+    {
+     "iteration": 8,
+     "eff iteration": 8,
+     "Etot": -465.90419631891336,
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+     "eff iteration": 9,
+     "Etot": -470.9602526610619,
+     "delta_E": 12.03880718174612
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+    {
+     "iteration": 10,
+     "eff iteration": 10,
+     "Etot": -473.08268249280854,
+     "delta_E": 5.056056342148252
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+    {
+     "iteration": 11,
+     "eff iteration": 11,
+     "Etot": -473.9395526850001,
+     "delta_E": 2.1224298317466332
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+    {
+     "iteration": 12,
+     "eff iteration": 12,
+     "Etot": -474.26935431794135,
+     "delta_E": 0.8568701921916251
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+    {
+     "iteration": 13,
+     "eff iteration": 13,
+     "Etot": -474.40324589167403,
+     "delta_E": 0.3298016329411737
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+    {
+     "iteration": 14,
+     "eff iteration": 14,
+     "Etot": -474.4684857918574,
+     "delta_E": 0.13389157373267452
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+    {
+     "iteration": 15,
+     "eff iteration": 15,
+     "Etot": -474.485750801594,
+     "delta_E": 0.06523990018358346
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+    {
+     "iteration": 16,
+     "eff iteration": 16,
+     "Etot": -474.4902721403061,
+     "delta_E": 0.017265009736579552
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+    {
+     "iteration": 17,
+     "eff iteration": 17,
+     "Etot": -474.4918961586064,
+     "delta_E": 0.004521338711932703
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+    {
+     "iteration": 18,
+     "eff iteration": 18,
+     "Etot": -474.49237751083075,
+     "delta_E": 0.0016240183004699192
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+    {
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+     "eff iteration": 19,
+     "Etot": -474.49254206371535,
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+    {
+     "iteration": 20,
+     "eff iteration": 20,
+     "Etot": -474.49258435032675,
+     "delta_E": 0.0001645528846719497
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+    {
+     "iteration": 21,
+     "eff iteration": 21,
+     "Etot": -474.492593444507,
+     "delta_E": 4.228661148510928e-05
+    },
+    {
+     "iteration": 22,
+     "eff iteration": 22,
+     "Etot": -474.4925993354486,
+     "delta_E": 9.094180100902898e-06
+    },
+    {
+     "iteration": 23,
+     "eff iteration": 23,
+     "Etot": -474.49260177894433,
+     "delta_E": 5.890941670617861e-06
+    },
+    {
+     "iteration": 24,
+     "eff iteration": 24,
+     "Etot": -474.49260274651726,
+     "delta_E": 2.4434957565032577e-06
+    },
+    {
+     "iteration": 25,
+     "eff iteration": 25,
+     "Etot": -474.49260307786915,
+     "delta_E": 9.675728919648439e-07
+    },
+    {
+     "iteration": 26,
+     "eff iteration": 26,
+     "Etot": -474.4926031936696,
+     "delta_E": 3.3135178473135617e-07
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+    {
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+     "eff iteration": 27,
+     "Etot": -474.49260322916007,
+     "delta_E": 1.1580048377018444e-07
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+    {
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+     "eff iteration": 28,
+     "Etot": -474.4926032384378,
+     "delta_E": 3.5490569373331586e-08
+    },
+    {
+     "iteration": 29,
+     "eff iteration": 29,
+     "Etot": -474.4926032430539,
+     "delta_E": 9.277731643189263e-09
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -12.180526805652065,
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+      1.4156658133888572e-16
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2.json
new file mode 100644
index 000000000..d93502d4b
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2.json
@@ -0,0 +1,389 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 20,
+  "nr2b": 20,
+  "nr3b": 20,
+  "nelec": 8,
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+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
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+     "Etot": -474.5137229123315,
+     "delta_E": 1.0603619059816672e-08
+    }
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+   "empty": []
+  },
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+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2_dummy.json
new file mode 100644
index 000000000..98a430e5f
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 20,
+  "nr2b": 20,
+  "nr3b": 20,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 50,
+  "ndw": 99,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": false,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "do_outerloop_empty": false,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
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+    "int64",
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+    [
+     false,
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+  },
+  "__ase_objtype__": "atoms"
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+   {
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+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_202020-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin1.json
new file mode 100644
index 000000000..4a08cc250
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin1.json
@@ -0,0 +1,420 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 22,
+  "nr2b": 22,
+  "nr3b": 22,
+  "nelec": 8,
+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 98,
+  "ndw": 98,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
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+    ],
+    "float64",
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+     6.526478000000001,
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+     5.0,
+     5.0,
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+  },
+  "cell": {
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+     3
+    ],
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+     11.526478000000001,
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+     0.0,
+     0.0,
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+  },
+  "pbc": {
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+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
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+  "homo_energy": -7.4012,
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+  "mp1_energy": null,
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+  "eigenvalues": [
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+    -13.375,
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+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
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+    [
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+      0.0,
+      0.0
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+     [
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+      0.0,
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+    [
+     0.0,
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+     0.0,
+     0.0
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+   ]
+  },
+  "convergence": {
+   "filled": [
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+    {
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+    {
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+     "eff iteration": 25,
+     "Etot": -474.51051325877745,
+     "delta_E": 9.858980771742045e-07
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+    {
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+     "eff iteration": 26,
+     "Etot": -474.51051341624964,
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+    {
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+     "eff iteration": 27,
+     "Etot": -474.5105134772268,
+     "delta_E": 1.574723083773318e-07
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+    {
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+     "eff iteration": 28,
+     "Etot": -474.510513500266,
+     "delta_E": 6.097699674631048e-08
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+    {
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+     "eff iteration": 29,
+     "Etot": -474.51051350977195,
+     "delta_E": 2.303911859048138e-08
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+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
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+     ],
+     "complex128",
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+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2.json
new file mode 100644
index 000000000..b348fe7d6
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2.json
@@ -0,0 +1,389 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 22,
+  "nr2b": 22,
+  "nr3b": 22,
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+  "nelup": 4,
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+  "ecutwfc": 30.0,
+  "pseudopotentials": {
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+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 99,
+  "ndw": 51,
+  "restart_mode": "restart",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
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+    "int64",
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+  "positions": {
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+  "pbc": {
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+    "bool",
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+     false,
+     false,
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+  "__ase_objtype__": "atoms"
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+ "results": {
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+  "convergence": {
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+   "empty": []
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+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2_dummy.json
new file mode 100644
index 000000000..ff8f83fd5
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
+ "_parameters": {
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+  "esic_conv_thr": 8e-09,
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+  "nr3b": 22,
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+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
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+   "H": "H.upf"
+  },
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+  },
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+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
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+  "which_compensation": "tcc",
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+  "do_outerloop_empty": false,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
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+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_222222-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin1.json
new file mode 100644
index 000000000..6459714f7
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin1.json
@@ -0,0 +1,420 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 24,
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+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
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+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
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+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
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+    [
+     3
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+    "int64",
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+    ]
+   ]
+  },
+  "positions": {
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+     false,
+     false,
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+  },
+  "__ase_objtype__": "atoms"
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+  "convergence": {
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+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2.json
new file mode 100644
index 000000000..ff8369af3
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2.json
@@ -0,0 +1,389 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 24,
+  "nr2b": 24,
+  "nr3b": 24,
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+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
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+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
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+  },
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+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
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+  "pbc": {
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+    [
+     false,
+     false,
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+    ]
+   ]
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+  "__ase_objtype__": "atoms"
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+   ],
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+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2_dummy.json
new file mode 100644
index 000000000..f91cbbe27
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
+ "_parameters": {
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+  "do_outerloop_empty": false,
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+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
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+     "eff iteration": 1,
+     "Etot": 859.1426058947168
+    }
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+   "empty": []
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+  "job_done": true,
+  "lambda": [
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+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_242424-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin1.json
new file mode 100644
index 000000000..64728bd70
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin1.json
@@ -0,0 +1,420 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 6,
+  "nr2b": 6,
+  "nr3b": 6,
+  "nelec": 8,
+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 98,
+  "ndw": 98,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
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+     5.7632390000000004,
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+     6.526478000000001,
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+     5.0,
+     5.0
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+  },
+  "cell": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
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+     11.526478000000001,
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+     0.0,
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+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": -474.1814243624127,
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+  "mp1_energy": null,
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+  "eigenvalues": [
+   [
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+    -13.2743,
+    -9.6936,
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+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
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+   "centres": [
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
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+      0.0,
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+      0.0
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+     [
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+   ],
+   "spreads": [
+    [
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+     0.0,
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+     0.0
+    ]
+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 859.87594028075
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+    {
+     "iteration": 2,
+     "eff iteration": 2,
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+    {
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+     "eff iteration": 3,
+     "Etot": -53.46616325550686,
+     "delta_E": 557.4872372173014
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+    {
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+     "eff iteration": 4,
+     "Etot": -242.76506816376042,
+     "delta_E": 355.85486631894565
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+     "eff iteration": 7,
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+     "eff iteration": 13,
+     "Etot": -474.0921750735966,
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+     "Etot": -474.1575385288945,
+     "delta_E": 0.13403986498743634
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+    {
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+     "eff iteration": 15,
+     "Etot": -474.1746906435792,
+     "delta_E": 0.06536345529793612
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+    {
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+     "eff iteration": 16,
+     "Etot": -474.17914301116423,
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+     "eff iteration": 17,
+     "Etot": -474.18073563722845,
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+    {
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+     "Etot": -474.1812069761923,
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+    {
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+    {
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+     "Etot": -474.18141568499,
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+     "eff iteration": 22,
+     "Etot": -474.1814209664426,
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+    {
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+     "Etot": -474.1814231006167,
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+     "eff iteration": 24,
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+    {
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+     "Etot": -474.18142436017564,
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+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
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+     ],
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+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2.json
new file mode 100644
index 000000000..c6365f617
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2.json
@@ -0,0 +1,359 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 6,
+  "nr2b": 6,
+  "nr3b": 6,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 99,
+  "ndw": 51,
+  "restart_mode": "restart",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
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+     1,
+     1
+    ]
+   ]
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+  "positions": {
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+    "float64",
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+  },
+  "pbc": {
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+    [
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+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
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+    [
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+   ]
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+  "convergence": {
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+     "eff iteration": 1,
+     "Etot": -474.1814243622764
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+    {
+     "iteration": 2,
+     "eff iteration": 2,
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+    },
+    {
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+     "eff iteration": 3,
+     "Etot": -474.18142436311996,
+     "delta_E": 5.414725060540734e-10
+    },
+    {
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+     "eff iteration": 4,
+     "Etot": -474.181424363311,
+     "delta_E": 3.022037232503025e-10
+    },
+    {
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+     "eff iteration": 5,
+     "Etot": -474.1814243633656,
+     "delta_E": 1.9102832922028734e-10
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
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+     ],
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+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
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+     ],
+     "complex128",
+     [
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+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2_dummy.json
new file mode 100644
index 000000000..84b43bfa7
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 6,
+  "nr2b": 6,
+  "nr3b": 6,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 50,
+  "ndw": 99,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": false,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "do_outerloop_empty": false,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
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+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
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+  "cell": {
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+    [
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+    ],
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+   ]
+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": 859.6208958249841,
+  "odd_energy": 0.0,
+  "homo_energy": 127.2853,
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+  "mp1_energy": null,
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+  "eigenvalues": [
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+  "lambda_ii": null,
+  "orbital_data": {
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+     "eff iteration": 1,
+     "Etot": 859.6208958251774
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+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
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+      4,
+      4
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+   },
+   {
+    "__ndarray__": [
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+     ],
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+     [
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+      1.4161267921623475e-16
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_666-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin1.json b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin1.json
new file mode 100644
index 000000000..69c457ebc
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin1.json
@@ -0,0 +1,420 @@
+{
+ "_parameters": {
+  "nspin": 1,
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 8,
+  "nr2b": 8,
+  "nr3b": 8,
+  "nelec": 8,
+  "tot_charge": 0,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 98,
+  "ndw": 98,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": true,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
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+   "__ndarray__": [
+    [
+     3
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+    "int64",
+    [
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+     1
+    ]
+   ]
+  },
+  "positions": {
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+    "float64",
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+  "cell": {
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+    ],
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+  },
+  "pbc": {
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+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
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+  "mp1_energy": null,
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+  "convergence": {
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+     "eff iteration": 29,
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+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
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+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin1",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "_filling": [
+  [
+   true,
+   true,
+   true,
+   true
+  ]
+ ],
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin1_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin1_metadata.json
new file mode 100644
index 000000000..65c79c585
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin1_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_98.save/H.upf", "TMP-CP/kc_98.save/K00001/eigenval.xml", "TMP-CP/kc_98.save/K00001/evc.dat", "TMP-CP/kc_98.save/K00001/evc0.dat", "TMP-CP/kc_98.save/K00001/evcm.dat", "TMP-CP/kc_98.save/K00001/gkvectors.dat", "TMP-CP/kc_98.save/K00001/hamiltonian.xml", "TMP-CP/kc_98.save/K00001/lambda01.dat", "TMP-CP/kc_98.save/K00001/lambdam1.dat", "TMP-CP/kc_98.save/O.upf", "TMP-CP/kc_98.save/charge-density.dat", "TMP-CP/kc_98.save/data-file.xml", "TMP-CP/kc_98.save/gvectors.dat", "TMP-CP/kc_98.save/print_counter.xml", "dft_nspin1.cpo", "dft_nspin1.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2.json b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2.json
new file mode 100644
index 000000000..1204821ea
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2.json
@@ -0,0 +1,359 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 8,
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+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
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+  "which_compensation": "tcc",
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+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
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+      0.8689281683720306,
+      -9.721502688863417,
+      -2.3136063662707054e-15
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      -12.142417332390927,
+      -1.0887857651068519e-15,
+      3.244851540433502,
+      -4.194075135736601,
+      3.567061313868408,
+      2.7823351159862075,
+      -0.4081513177294467,
+      -1.084555769747524,
+      3.244851540433502,
+      4.194075135736601,
+      -20.69482625367436,
+      -2.5034835230713794e-15,
+      3.354300589744727,
+      -3.90009842240865,
+      -1.6024650410740284,
+      0.515910259908214,
+      3.567061313868408,
+      -2.7823351159862075,
+      3.354300589744727,
+      3.90009842240865,
+      -14.631828062724695,
+      -5.428486036622332e-16,
+      0.7732159994767609,
+      -0.8689281683720292,
+      -0.4081513177294467,
+      1.084555769747524,
+      -1.6024650410740284,
+      -0.515910259908214,
+      0.7732159994767609,
+      0.8689281683720292,
+      -9.721502688863424,
+      -2.2516508191136024e-15
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": false,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2_dummy.json b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2_dummy.json
new file mode 100644
index 000000000..2da45c913
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2_dummy.json
@@ -0,0 +1,337 @@
+{
+ "_parameters": {
+  "conv_thr": 8e-09,
+  "esic_conv_thr": 8e-09,
+  "nr1b": 8,
+  "nr2b": 8,
+  "nr3b": 8,
+  "nelec": 8,
+  "tot_charge": 0,
+  "tot_magnetization": 0,
+  "nelup": 4,
+  "neldw": 4,
+  "ecutwfc": 30.0,
+  "pseudopotentials": {
+   "O": "O.upf",
+   "H": "H.upf"
+  },
+  "pseudo_dir": {
+   "__path__": "../../../src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/pbe"
+  },
+  "ndr": 50,
+  "ndw": 99,
+  "restart_mode": "from_scratch",
+  "do_orbdep": false,
+  "fixed_state": false,
+  "do_outerloop": false,
+  "which_compensation": "tcc",
+  "maxiter": 300,
+  "do_outerloop_empty": false,
+  "ibrav": 0,
+  "__koopmans_name__": "KoopmansCPSettingsDict",
+  "__koopmans_module__": "koopmans.settings._koopmans_cp"
+ },
+ "atoms": {
+  "numbers": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "int64",
+    [
+     8,
+     1,
+     1
+    ]
+   ]
+  },
+  "positions": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     5.0,
+     5.7632390000000004,
+     5.596309,
+     5.0,
+     6.526478000000001,
+     5.0,
+     5.0,
+     5.0,
+     5.0
+    ]
+   ]
+  },
+  "cell": {
+   "__ndarray__": [
+    [
+     3,
+     3
+    ],
+    "float64",
+    [
+     10.0,
+     0.0,
+     0.0,
+     0.0,
+     11.526478000000001,
+     0.0,
+     0.0,
+     0.0,
+     10.596309
+    ]
+   ]
+  },
+  "pbc": {
+   "__ndarray__": [
+    [
+     3
+    ],
+    "bool",
+    [
+     false,
+     false,
+     false
+    ]
+   ]
+  },
+  "__ase_objtype__": "atoms"
+ },
+ "results": {
+  "energy": 859.4417160922941,
+  "odd_energy": 0.0,
+  "homo_energy": 127.2782,
+  "lumo_energy": null,
+  "mp1_energy": null,
+  "mp2_energy": null,
+  "eigenvalues": [
+   [
+    92.2064,
+    92.6415,
+    94.198,
+    127.2782
+   ],
+   [
+    92.1342,
+    93.2702,
+    94.0774,
+    126.7186
+   ]
+  ],
+  "lambda_ii": null,
+  "orbital_data": {
+   "charge": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "centres": [
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ],
+    [
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ],
+     [
+      0.0,
+      0.0,
+      0.0
+     ]
+    ]
+   ],
+   "spreads": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ],
+   "self-Hartree": [
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ],
+    [
+     0.0,
+     0.0,
+     0.0,
+     0.0
+    ]
+   ]
+  },
+  "convergence": {
+   "filled": [
+    {
+     "iteration": 1,
+     "eff iteration": 1,
+     "Etot": 859.4417160911463
+    }
+   ],
+   "empty": []
+  },
+  "job_done": true,
+  "lambda": [
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      117.09012753447765,
+      2.3602113202705795e-16,
+      11.816555289364736,
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+      1.9007374959492007,
+      -0.8782471175363912,
+      95.35378573009217,
+      2.4192166032773437e-16
+     ]
+    ]
+   },
+   {
+    "__ndarray__": [
+     [
+      4,
+      4
+     ],
+     "complex128",
+     [
+      116.43932357422811,
+      1.0620950941217607e-16,
+      12.131314727690162,
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+      1.6731336966720443,
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+      1.6731336966720443,
+      0.10091380031062666,
+      94.09207255396606,
+      2.0061796222299925e-16
+     ]
+    ]
+   }
+  ]
+ },
+ "_directory": {
+  "__path__": "."
+ },
+ "prefix": "dft_nspin2_dummy",
+ "name": "benchgenkoopmanscpcalculator",
+ "command": {
+  "mpi_command": "mpirun -np 8",
+  "_path": {
+   "__path__": "../../../../../../../usr/local/bin"
+  },
+  "executable": "kcp.x",
+  "_flags": "",
+  "suffix": "-in PREFIX.cpi > PREFIX.cpo 2>&1",
+  "__koopmans_name__": "ParallelCommand",
+  "__koopmans_module__": "koopmans.commands"
+ },
+ "calc": {},
+ "skip_qc": true,
+ "fixed_band": null,
+ "kpts": null,
+ "__koopmans_name__": "BenchGenKoopmansCPCalculator",
+ "__koopmans_module__": "tests.helpers.patches._benchmark"
+}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2_dummy_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2_dummy_metadata.json
new file mode 100644
index 000000000..1804d3e0c
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2_dummy_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_99.save/H.upf", "TMP-CP/kc_99.save/K00001/eigenval1.xml", "TMP-CP/kc_99.save/K00001/eigenval2.xml", "TMP-CP/kc_99.save/K00001/evc01.dat", "TMP-CP/kc_99.save/K00001/evc02.dat", "TMP-CP/kc_99.save/K00001/evc1.dat", "TMP-CP/kc_99.save/K00001/evc2.dat", "TMP-CP/kc_99.save/K00001/evcm1.dat", "TMP-CP/kc_99.save/K00001/evcm2.dat", "TMP-CP/kc_99.save/K00001/gkvectors.dat", "TMP-CP/kc_99.save/K00001/hamiltonian1.xml", "TMP-CP/kc_99.save/K00001/hamiltonian2.xml", "TMP-CP/kc_99.save/K00001/lambda01.dat", "TMP-CP/kc_99.save/K00001/lambda02.dat", "TMP-CP/kc_99.save/K00001/lambdam1.dat", "TMP-CP/kc_99.save/K00001/lambdam2.dat", "TMP-CP/kc_99.save/O.upf", "TMP-CP/kc_99.save/charge-density.dat", "TMP-CP/kc_99.save/data-file.xml", "TMP-CP/kc_99.save/gvectors.dat", "TMP-CP/kc_99.save/print_counter.xml", "TMP-CP/kc_99.save/spin-polarization.dat", "dft_nspin2_dummy.cpo", "dft_nspin2_dummy.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2_metadata.json b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2_metadata.json
new file mode 100644
index 000000000..21636a505
--- /dev/null
+++ b/tests/benchmarks/tutorials-tutorial_4-nrb_888-dft_nspin2_metadata.json
@@ -0,0 +1 @@
+{"output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.vel", "TMP-CP/kc_51.save/H.upf", "TMP-CP/kc_51.save/K00001/eigenval1.xml", "TMP-CP/kc_51.save/K00001/eigenval2.xml", "TMP-CP/kc_51.save/K00001/evc01.dat", "TMP-CP/kc_51.save/K00001/evc02.dat", "TMP-CP/kc_51.save/K00001/evc1.dat", "TMP-CP/kc_51.save/K00001/evc2.dat", "TMP-CP/kc_51.save/K00001/evcm1.dat", "TMP-CP/kc_51.save/K00001/evcm2.dat", "TMP-CP/kc_51.save/K00001/gkvectors.dat", "TMP-CP/kc_51.save/K00001/hamiltonian1.xml", "TMP-CP/kc_51.save/K00001/hamiltonian2.xml", "TMP-CP/kc_51.save/K00001/lambda01.dat", "TMP-CP/kc_51.save/K00001/lambda02.dat", "TMP-CP/kc_51.save/K00001/lambdam1.dat", "TMP-CP/kc_51.save/K00001/lambdam2.dat", "TMP-CP/kc_51.save/O.upf", "TMP-CP/kc_51.save/charge-density.dat", "TMP-CP/kc_51.save/data-file.xml", "TMP-CP/kc_51.save/gvectors.dat", "TMP-CP/kc_51.save/print_counter.xml", "TMP-CP/kc_51.save/spin-polarization.dat", "dft_nspin2.cpo", "dft_nspin2.ham.pkl"]}
\ No newline at end of file
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-ki.json
index a8969a7a6..7b74adb39 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.4984924149676
+     "Etot": -465.4984924149684
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 5.811581224103158
+     "Etot": 5.811581224093361
     }
    ]
   },
@@ -296,50 +296,50 @@
      ],
      "complex128",
      [
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-      -2.0651230673170953e-07,
-      -3.5567116683535906,
-      1.891902935751495e-08,
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-      1.9507247934652158e-07,
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-      -3.8182655830529497,
-      -1.9507247934652158e-07,
-      -16.49957760738811,
-      -4.479833136840878e-16,
+      -3.55671274578889,
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+      1.8584951232840645e-16,
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@@ -352,10 +352,10 @@
       0.0,
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-      1.2802727302514096,
-      1.5960903843553115e-16,
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+      1.2802727302272336,
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+      -1.7020155168238214,
+      -1.3032059578507882e-06,
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@@ -364,10 +364,10 @@
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+      -1.7020155168238214,
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    },
@@ -379,50 +379,50 @@
      ],
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_1-dft_n-1.json
index 4d9e7339f..1797a8d5d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_2-dft_n-1.json
index a5a861ffe..4fae505b1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -446.0345649599573,
+  "energy": -446.03456355857105,
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@@ -125,19 +125,19 @@
   "mp2_energy": null,
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+    -25.922,
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-  "lambda_ii": -22.141526301927982,
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@@ -233,84 +233,84 @@
     {
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_3-dft_n-1.json
index 042111e05..57fad0a4e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_4-dft_n-1.json
index 09791e5a4..4ad08270b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -451.6603429137954,
+  "energy": -451.6603419886083,
   "odd_energy": 0.0,
   "homo_energy": -14.174,
   "lumo_energy": null,
@@ -137,7 +137,7 @@
     -14.5804
    ]
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-  "lambda_ii": -16.390587359460074,
+  "lambda_ii": -16.39058836253868,
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     [
@@ -233,84 +233,84 @@
     {
      "iteration": 1,
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1.json
index c161c74b3..c0e2dd987 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -140,7 +140,7 @@
     -5.2103
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+  "lambda_ii": -0.20466275859598423,
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@@ -244,77 +244,77 @@
     {
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json
index 417de41c4..455577b3a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-pz_print.json
index da77fa6ff..74b3415ba 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
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+  "energy": -463.3107523880138,
+  "odd_energy": 2.1877400264032922,
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   "lumo_energy": -1.6317,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.31075238903554
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1.json
index 0ebf393d2..e524ff368 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -119,7 +119,7 @@
   "__ase_objtype__": "atoms"
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@@ -140,7 +140,7 @@
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+  "lambda_ii": 0.036321829403463866,
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@@ -244,78 +244,78 @@
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     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.7322781256049,
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     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -465.7333241127305,
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+     "Etot": -465.73332411184174,
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     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -465.7335883034452,
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     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -465.73374255284807,
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+     "Etot": -465.73374255195364,
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      "iteration": 9,
      "eff iteration": 9,
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     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -465.73381894014017,
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -465.73382681861756,
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+     "Etot": -465.7338268177174,
+     "delta_E": 1.4685648612622153e-05
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -465.7338318043798,
-     "delta_E": 7.878477457207475e-06
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     {
      "iteration": 13,
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+     "Etot": -465.73383395215177,
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    "empty": []
@@ -330,56 +330,56 @@
      ],
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1_dummy.json
index 01e4fa55f..60e37d2dd 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-pz_print.json
index 1c99e1769..013621aa0 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.187740015518739,
+  "energy": -463.3107523880138,
+  "odd_energy": 2.1877400264032922,
   "homo_energy": -11.3311,
   "lumo_energy": -1.6317,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.31075238903554
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-final-ki_final.json
index fbdee0c4b..9f7bbd21b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
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@@ -295,50 +295,50 @@
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@@ -602,10 +602,10 @@
       0.0,
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@@ -614,10 +614,10 @@
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+      0.02712718649493103,
+      4.188892506326781e-17
      ]
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    }
@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5747233581629032,
-   0.5659551295795066,
-   0.49967879722770003,
-   0.49925066220635606,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_dummy.json
index d0712d65e..daffce631 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_init.json
index e6a18f0cb..0fc7cfe40 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.4984924149676
+     "Etot": -465.4984924149684
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -465.4984925691894
+     "Etot": -465.4984925691897
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.49849260354574,
-     "delta_E": 1.542219265529174e-07
+     "Etot": -465.4984926035454,
+     "delta_E": 1.5422134650738258e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.49849261636035,
-     "delta_E": 3.4356387005716355e-08
+     "Etot": -465.4984926163596,
+     "delta_E": 3.435561361166904e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.49849261845674,
-     "delta_E": 1.2814462612923362e-08
+     "Etot": -465.49849261845753,
+     "delta_E": 1.2814172590156501e-08
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -0.830301113042248
+     "Etot": -0.8303010514373076
     }
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@@ -316,50 +316,50 @@
      ],
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@@ -372,10 +372,10 @@
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@@ -384,10 +384,10 @@
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+      1.4367018146099801e-06,
+      0.026983917081857434,
+      1.6113936191463576e-16
      ]
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    },
@@ -399,50 +399,50 @@
      ],
      "complex128",
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@@ -455,10 +455,10 @@
       0.0,
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@@ -467,10 +467,10 @@
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+      0.026983917081944146,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann.json
index 106a91033..cf2d57a11 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann.json
@@ -129,7 +129,7 @@
   "Im/Re ratio": [],
   "centers": [
    [
-    3.348017,
+    3.348016,
     -3.19214,
     -3.417119
    ],
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.51697195,
-   0.47901783,
-   0.50796487,
-   0.50362981
+   0.51697196,
+   0.47901779,
+   0.50796493,
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   ]
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-nscf.json
index 01acd44c6..9f6dfe790 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-scf.json
index 8001a7c32..7436028f2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-input_vectors_for_ml.json
index 549bd832a..23bcbdb3d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-calc_alpha-ki.json
index ef511dabd..9b0769e88 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.3698968592221
+     "Etot": -463.36989685922157
     }
    ],
    "empty": [
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      "eff iteration": 1,
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+     "Etot": 3.2912523735927106
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@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -464,50 +464,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-final-ki_final.json
index fc25a236c..2a16e2469 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_dummy.json
index 992791983..661a1e5f5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_init.json
index f2e67824e..06d2f153f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,7 +272,7 @@
     {
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      "eff iteration": 1,
-     "Etot": -463.3698968592221
+     "Etot": -463.36989685922157
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     {
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@@ -282,33 +282,33 @@
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -463.36989727985076,
-     "delta_E": 3.670301921834786e-07
+     "Etot": -463.3698972798505,
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     {
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+     "Etot": -463.3698972978525,
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+     "Etot": -463.36989730258995,
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     {
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+     "Etot": -463.36989730388797,
+     "delta_E": 4.737425225258584e-09
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    "empty": [
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@@ -322,50 +322,50 @@
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@@ -405,50 +405,50 @@
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@@ -461,10 +461,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann.json
index 54a3c3a29..f86df73ed 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann.json
@@ -151,9 +151,9 @@
   ],
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-   0.36969147,
-   0.50991063,
-   0.5137822
+   0.36969148,
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-nscf.json
index 8af5acfae..9231a1280 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-scf.json
index 65f7190fc..1f1f227a4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-input_vectors_for_ml.json
index 2f387fc5b..f99cb6b1c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-calc_alpha-ki.json
index b47ef3a83..c0fcd639c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 6.235080224688774
+     "Etot": 6.235080224671087
     }
    ]
   },
@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-final-ki_final.json
index f9ab00ddc..416dc2fbd 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -281,7 +281,7 @@
     {
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@@ -295,50 +295,50 @@
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@@ -531,10 +531,10 @@
       0.0,
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-      -1.5589987842717279,
-      4.6016622865100993e-07,
-      0.2689510897593384,
-      3.875862259175577e-16
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+      4.6016235818578073e-07,
+      0.2689510897718643,
+      -7.853295608924916e-18
      ]
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    },
@@ -546,50 +546,50 @@
      ],
      "complex128",
      [
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@@ -602,10 +602,10 @@
       0.0,
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@@ -614,10 +614,10 @@
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+      0.26895108977188453,
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      ]
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    }
@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.573421037776323,
-   0.5771995211812391,
-   0.5190098224689467,
-   0.5156896180613426,
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+   0.5374720658479288,
+   0.5409827902222564
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_dummy.json
index 35a5671ec..35813d635 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_init.json
index a6226d11f..23887e45e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,38 +277,38 @@
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -465.7888974697699
+     "Etot": -465.78889746977035
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.78889758443813,
-     "delta_E": 7.550483652746964e-07
+     "Etot": -465.78889758443785,
+     "delta_E": 7.550487519717268e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.78889761763537,
-     "delta_E": 1.1466813821342716e-07
+     "Etot": -465.78889761763594,
+     "delta_E": 1.1466736481937984e-07
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     {
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      "eff iteration": 5,
-     "Etot": -465.788897624967,
-     "delta_E": 3.319726268013151e-08
+     "Etot": -465.78889762496647,
+     "delta_E": 3.3198229422688625e-08
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     {
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      "eff iteration": 6,
-     "Etot": -465.7888976268919,
-     "delta_E": 7.331678876385267e-09
+     "Etot": -465.7888976268927,
+     "delta_E": 7.330325436805858e-09
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": 0.6557470058599841
+     "Etot": 0.6557469890784515
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@@ -322,50 +322,50 @@
      ],
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@@ -378,10 +378,10 @@
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@@ -390,10 +390,10 @@
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@@ -405,50 +405,50 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-nscf.json
index 279a6dd76..83b5d086d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-scf.json
index e8dcbac1b..118a33bdb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-input_vectors_for_ml.json
index b445bbbbc..99a682d85 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
     "float64",
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-calc_alpha-ki.json
index 0d59a4ae9..9be1914e7 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -464.86770456117455
+     "Etot": -464.8677045611744
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 5.451895019786981
+     "Etot": 5.451895019794873
     }
    ]
   },
@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-final-ki_final.json
index 6424cc769..c6e13c06c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -281,7 +281,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": 4.712566950030831
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@@ -295,50 +295,50 @@
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@@ -463,50 +463,50 @@
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+      -10.241340506704944,
+      1.861013112917792e-15,
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@@ -519,10 +519,10 @@
       0.0,
       0.0,
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-      -0.18486085210037145,
-      7.513863972975967e-17,
-      -1.362628253273903,
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+      -1.3626282532748908,
+      1.322931473949967e-06,
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@@ -531,10 +531,10 @@
       0.0,
       0.0,
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-      -1.3229301066420059e-06,
-      -0.1905327877207572,
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+      -1.322931473949967e-06,
+      -0.19053278770610577,
+      3.441865599695669e-16
      ]
     ]
    },
@@ -546,50 +546,50 @@
      ],
      "complex128",
      [
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-      1.316935988444406e-15,
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@@ -602,10 +602,10 @@
       0.0,
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@@ -614,10 +614,10 @@
       0.0,
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+      3.374483468039383e-16
      ]
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    }
@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5568046348636624,
-   0.5887774845408594,
-   0.5073154507019623,
-   0.5166334735293581,
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+   0.5166340506945286,
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+   0.5166340506945286,
+   0.45614289813283454,
+   0.5620520363073838
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_dummy.json
index 2298017a2..10a31fd5e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_init.json
index 3de4a129f..e28a1add1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -464.86770456117455
+     "Etot": -464.8677045611744
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -464.8677047390486
+     "Etot": -464.8677047390483
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -464.86770477244596,
-     "delta_E": 1.7787386325014297e-07
+     "Etot": -464.8677047724465,
+     "delta_E": 1.7787405659865545e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
      "Etot": -464.8677047863719,
-     "delta_E": 3.3397378389387815e-08
+     "delta_E": 3.3397958434919905e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -464.86770478849,
-     "delta_E": 1.3926119878968018e-08
+     "Etot": -464.86770478848973,
+     "delta_E": 1.3925636507689737e-08
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": -0.7515587259362192
+     "Etot": -0.751558687768988
     }
    ]
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@@ -316,50 +316,50 @@
      ],
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@@ -372,10 +372,10 @@
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@@ -384,10 +384,10 @@
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+      7.488592972557361e-16
      ]
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@@ -399,50 +399,50 @@
      ],
      "complex128",
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@@ -455,10 +455,10 @@
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@@ -467,10 +467,10 @@
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+      -0.19065537775164018,
+      5.438937289752558e-16
      ]
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann.json
index 4d3237ca6..d176dba76 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann.json
@@ -131,7 +131,7 @@
    [
     3.140901,
     -3.126246,
-    3.345252
+    3.345253
    ],
    [
     -3.440944,
@@ -150,8 +150,8 @@
    ]
   ],
   "spreads": [
-   0.40131539,
-   0.51413698,
+   0.40131541,
+   0.51413696,
    0.51067509,
    0.51548963
   ]
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-nscf.json
index a91d6cba4..1a59fdb52 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-scf.json
index 93bc53ae2..5663c9e1b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-input_vectors_for_ml.json
index fcbbfb1ac..633f8c712 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
     "float64",
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-calc_alpha-ki.json
index b6ff382ea..6f1eb133d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.17356482707856
+     "Etot": -463.17356482707885
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 6.727419852592073
+     "Etot": 6.7274198526258155
     }
    ]
   },
@@ -296,50 +296,50 @@
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@@ -364,10 +364,10 @@
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@@ -379,50 +379,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-final-ki_final.json
index 883105ab4..3a7c2f00d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
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@@ -519,10 +519,10 @@
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@@ -531,10 +531,10 @@
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+      5.231172715981793e-17
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@@ -546,50 +546,50 @@
      ],
      "complex128",
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@@ -602,10 +602,10 @@
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+      1.0192949119108512,
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5603606913791244,
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-   0.5401607842472468,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_dummy.json
index d6b99754b..261b939e5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_init.json
index 5556dd98a..1d6a10ed6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
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      "eff iteration": 1,
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+     "Etot": -463.17356482707885
     },
     {
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      "eff iteration": 2,
-     "Etot": -463.1735650427416
+     "Etot": -463.1735650427421
     },
     {
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      "eff iteration": 3,
-     "Etot": -463.1735650694751,
-     "delta_E": 2.1566315307499496e-07
+     "Etot": -463.17356506947436,
+     "delta_E": 2.1566324974924855e-07
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -463.1735650805221,
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+     "Etot": -463.1735650805227,
+     "delta_E": 2.6732461854414385e-08
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     {
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      "eff iteration": 5,
-     "Etot": -463.1735650829458,
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+     "Etot": -463.17356508294563,
+     "delta_E": 1.1048320635936983e-08
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    "empty": [
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-     "Etot": 1.7129889636620093
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@@ -316,50 +316,50 @@
      ],
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@@ -372,10 +372,10 @@
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@@ -384,10 +384,10 @@
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+      1.019256220860946,
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@@ -399,50 +399,50 @@
      ],
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@@ -455,10 +455,10 @@
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@@ -467,10 +467,10 @@
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+      1.0192562208609406,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann.json
index 47a6f3f6f..cc8dadd4b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.34626451,
-   0.43242988,
-   0.50716572,
-   0.50431554
+   0.34626449,
+   0.43242986,
+   0.50716576,
+   0.50431553
   ]
  },
  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-nscf.json
index 58f6a5310..8ebad9552 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-scf.json
index d65f01284..8a606ebe9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-input_vectors_for_ml.json
index 6d8a186fc..71cf48af3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-calc_alpha-ki.json
index eb0e0f5c7..23f6a3609 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -464.29141518855187
+     "Etot": -464.29141518855215
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 3.876478073898779
+     "Etot": 3.8764780739270788
     }
    ]
   },
@@ -296,50 +296,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-final-ki_final.json
index a50897093..ef0af55c2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudo_dir": {
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@@ -130,7 +130,7 @@
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@@ -434,10 +434,10 @@
       0.0,
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-      1.4569275777311405e-17,
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@@ -463,50 +463,50 @@
      ],
      "complex128",
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@@ -519,10 +519,10 @@
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@@ -546,50 +546,50 @@
      ],
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
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-   0.601588353367244,
-   0.5133571663231673,
-   0.512281097271804,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_dummy.json
index 9e92401ec..f3650becb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_init.json
index 782c3586e..e51a03d34 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,18 +272,18 @@
     {
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      "eff iteration": 1,
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+     "Etot": -464.29141518855215
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     {
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      "eff iteration": 2,
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+     "Etot": -464.2914153672003
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     {
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      "eff iteration": 3,
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+     "Etot": -464.2914154041517,
+     "delta_E": 1.7864812736386996e-07
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     {
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@@ -294,7 +294,7 @@
     {
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+     "Etot": -464.29141542178934,
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    ],
@@ -302,7 +302,7 @@
     {
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+     "Etot": -2.4730464544977653
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@@ -316,50 +316,50 @@
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@@ -399,50 +399,50 @@
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+      -3.059532802190891e-08,
       0.0,
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       0.0,
@@ -467,10 +467,10 @@
       0.0,
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-      -1.0919624291320125,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann.json
index 4b9f4bcb5..9d0616426 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.3849429,
+   0.38494289,
    0.55765994,
-   0.50208707,
-   0.50389069
+   0.50208709,
+   0.5038907
   ]
  },
  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-nscf.json
index b32653c64..230723390 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-scf.json
index 486c8d8ba..d2a81c66b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-input_vectors_for_ml.json
index 0fd986f18..aea5e87ec 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-calc_alpha-ki.json
index 38b39c12e..b61950e23 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-final-ki_final.json
index a0f1dd708..6ac70560f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
      ],
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@@ -434,10 +434,10 @@
       0.0,
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@@ -446,10 +446,10 @@
       0.0,
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@@ -463,50 +463,50 @@
      ],
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@@ -519,10 +519,10 @@
       0.0,
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@@ -531,10 +531,10 @@
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@@ -546,50 +546,50 @@
      ],
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@@ -614,10 +614,10 @@
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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-   0.6093096931584714,
-   0.5261961803061603,
-   0.5178029351857398,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_dummy.json
index 81cf22b08..31d721338 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_init.json
index 49067592a..6548bd00a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
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-     "Etot": -463.74034234694926
+     "Etot": -463.74034234694955
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     {
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-     "Etot": -463.7403425450104
+     "Etot": -463.7403425450114
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     {
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      "eff iteration": 3,
-     "Etot": -463.74034257430014,
-     "delta_E": 1.980610912981154e-07
+     "Etot": -463.74034257429935,
+     "delta_E": 1.9806186469216e-07
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -463.7403425854486,
-     "delta_E": 2.9289592591359505e-08
+     "Etot": -463.74034258544754,
+     "delta_E": 2.928775578050154e-08
     },
     {
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      "eff iteration": 5,
-     "Etot": -463.74034258775475,
-     "delta_E": 1.1148475164819485e-08
+     "Etot": -463.7403425877521,
+     "delta_E": 1.1148378490563775e-08
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -0.4594028351031612
+     "Etot": -0.45940304414727073
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@@ -316,50 +316,50 @@
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@@ -372,10 +372,10 @@
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@@ -399,50 +399,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann.json
index 09056ae12..583e92ed0 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.36193875,
-   0.51742068,
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-   0.50590686
+   0.36193872,
+   0.51742069,
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-nscf.json
index 8eed6aa94..b4605175d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-scf.json
index 7d09b5683..2821dbce1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-input_vectors_for_ml.json
index e69e86055..a6e829d66 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-calc_alpha-ki.json
index 62b699ad3..3b774bfb1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
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+     "Etot": 6.783683143547544
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@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-final-ki_final.json
index c653ab15e..b6ef1390e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -281,7 +281,7 @@
     {
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+     "Etot": 5.993725816906485
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@@ -295,50 +295,50 @@
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@@ -351,10 +351,10 @@
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@@ -378,50 +378,50 @@
      ],
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@@ -463,50 +463,50 @@
      ],
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@@ -546,50 +546,50 @@
      ],
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@@ -643,20 +643,20 @@
  "skip_qc": false,
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   [
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_dummy.json
index bd7f02e8d..0e8e3c312 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_init.json
index 21644f5e7..3d9fe8fee 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,32 +277,32 @@
     {
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-     "Etot": -464.2469771423888
+     "Etot": -464.24697714238806
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     {
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+     "Etot": -464.24697716891313,
+     "delta_E": 2.1280594544842193e-07
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     {
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+     "Etot": -464.2469771789373,
+     "delta_E": 2.652509557598466e-08
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     {
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+     "Etot": -464.2469771813974,
+     "delta_E": 1.002425024553676e-08
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    "empty": [
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@@ -316,50 +316,50 @@
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+      1.860427497683681e-17
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@@ -399,50 +399,50 @@
      ],
      "complex128",
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@@ -455,10 +455,10 @@
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@@ -467,10 +467,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-nscf.json
index 7953a6cfd..91dc7b9da 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-scf.json
index cdb0160c9..d53035221 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-input_vectors_for_ml.json
index 84b0bfc36..54aed8cd3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-calc_alpha-ki.json
index 39f0a58a3..5b96c544f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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+     "Etot": -462.7572170344527
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@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-final-ki_final.json
index 1bc942231..a2c4662c3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
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+     "Etot": -462.7572170344527
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+     "Etot": 5.74273814458808
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@@ -295,50 +295,50 @@
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@@ -351,10 +351,10 @@
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@@ -363,10 +363,10 @@
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@@ -378,50 +378,50 @@
      ],
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@@ -463,50 +463,50 @@
      ],
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@@ -519,10 +519,10 @@
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@@ -531,10 +531,10 @@
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+      1.4908402330754786,
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@@ -546,50 +546,50 @@
      ],
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@@ -614,10 +614,10 @@
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+      1.4908402330754267,
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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-   0.5961011398846844,
-   0.5513174315615834,
-   0.5541871102128906,
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+   0.5541871875893873,
+   0.4014393834891893,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_dummy.json
index 64782b5c6..542e056ac 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_init.json
index 43df0a707..a49e807f5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
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      "eff iteration": 1,
-     "Etot": -462.75721703445254
+     "Etot": -462.7572170344527
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     {
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+     "Etot": -462.7572173462446
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     {
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      "eff iteration": 3,
-     "Etot": -462.757217401899,
-     "delta_E": 3.1179245597402206e-07
+     "Etot": -462.75721740190005,
+     "delta_E": 3.117919726027272e-07
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     {
      "iteration": 4,
      "eff iteration": 4,
      "Etot": -462.75721742450105,
-     "delta_E": 5.565401555440676e-08
+     "delta_E": 5.5655272319732635e-08
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      "eff iteration": 5,
-     "Etot": -462.7572174289239,
-     "delta_E": 2.2602054280559782e-08
+     "Etot": -462.7572174289215,
+     "delta_E": 2.2601087538002945e-08
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     {
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-     "Etot": -462.7572174298486,
-     "delta_E": 4.422943871537076e-09
+     "Etot": -462.7572174298475,
+     "delta_E": 4.420333666633697e-09
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    ],
    "empty": [
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-     "Etot": 2.8900570554900127
+     "Etot": 2.8900570277820212
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@@ -322,50 +322,50 @@
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@@ -405,50 +405,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-nscf.json
index d061ffed1..5d5bfd052 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-scf.json
index 246d516ec..0cd35eb89 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-input_vectors_for_ml.json
index 2a6612abf..711d428d6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-calc_alpha-ki.json
index 3f0705923..a171ff6b6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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      "eff iteration": 1,
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+     "Etot": -465.0731105956046
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@@ -603,10 +603,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-final-ki_final.json
index 0993de8f3..284a2347f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
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      "eff iteration": 1,
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+     "Etot": -465.0731105956046
     }
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      "eff iteration": 1,
-     "Etot": 5.952617989382862
+     "Etot": 5.9526189287263644
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
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@@ -463,50 +463,50 @@
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@@ -546,50 +546,50 @@
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_dummy.json
index 67297897b..8fdffee39 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_init.json
index 0ed52b091..9839dc23c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
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+     "Etot": -465.0731105956046
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     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -465.0731107497427
+     "Etot": -465.07311074974297
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     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.0731107747379,
-     "delta_E": 1.5413869001877696e-07
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+     "delta_E": 1.541382066474984e-07
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.0731107851411,
-     "delta_E": 2.4995032131364355e-08
+     "Etot": -465.0731107851417,
+     "delta_E": 2.4995418828387195e-08
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     {
      "iteration": 5,
      "eff iteration": 5,
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    "empty": [
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@@ -316,50 +316,50 @@
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@@ -372,10 +372,10 @@
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-      1.5116052199232018e-17,
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@@ -384,10 +384,10 @@
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+      0.30807800637271804,
+      8.389926221170197e-17
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@@ -399,50 +399,50 @@
      ],
      "complex128",
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@@ -455,10 +455,10 @@
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@@ -467,10 +467,10 @@
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+      0.3080780063730407,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann.json
index ecb89554e..9e04ca443 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.44863279,
-   0.39690039,
-   0.49604655,
-   0.50141168
+   0.44863275,
+   0.39690038,
+   0.49604673,
+   0.50141156
   ]
  },
  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-nscf.json
index 054310f28..31e24fc9e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-scf.json
index 58b1df91f..886ef4dc3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-input_vectors_for_ml.json
index 9a76f19b0..974074b71 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-calc_alpha-ki.json
index 7fa079f52..77de1e5a9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -464.77476943881885
+     "Etot": -464.77476943881913
     }
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    "empty": [
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      "eff iteration": 1,
-     "Etot": 6.587828784179332
+     "Etot": 6.587828784166815
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@@ -296,50 +296,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-final-ki_final.json
index ffd1ed279..1c2a35561 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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@@ -130,7 +130,7 @@
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+   0.5472592852432921,
+   0.5445195371672397,
+   0.4667989264080016,
+   0.46450250975533713
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   [
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_dummy.json
index 84454a5c3..4849d5092 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_init.json
index 9ac359afb..6de6c8a70 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -464.77476943881885
+     "Etot": -464.77476943881913
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -464.7747698178378
+     "Etot": -464.7747698178375
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -464.7747698814232,
-     "delta_E": 3.790190566529071e-07
+     "Etot": -464.77476988142513,
+     "delta_E": 3.7901837993311056e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -464.7747699041191,
-     "delta_E": 6.358526816450954e-08
+     "Etot": -464.77476990411884,
+     "delta_E": 6.358768502090231e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -464.77476990890943,
-     "delta_E": 2.2695924982823525e-08
+     "Etot": -464.77476990890864,
+     "delta_E": 2.269360480068728e-08
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -464.77476991004687,
-     "delta_E": 4.79040271737021e-09
+     "Etot": -464.77476991004716,
+     "delta_E": 4.7898226718362165e-09
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": 2.2409036130896447
+     "Etot": 2.2409035734587133
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@@ -322,50 +322,50 @@
      ],
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@@ -378,10 +378,10 @@
       0.0,
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@@ -390,10 +390,10 @@
       0.0,
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+      0.8586413222111474,
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      ]
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@@ -405,50 +405,50 @@
      ],
      "complex128",
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@@ -461,10 +461,10 @@
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@@ -473,10 +473,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann.json
index 47bb10c90..71aa4834e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann.json
@@ -150,8 +150,8 @@
    ]
   ],
   "spreads": [
-   0.40256137,
-   0.39062936,
+   0.40256138,
+   0.39062935,
    0.49606402,
    0.50120346
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-nscf.json
index 3577bfba5..366fd6a54 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-scf.json
index 90fb2106e..1afcd1ebc 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-input_vectors_for_ml.json
index 1700da4cd..db9a48028 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-ki.json
index 643e4ab1c..e89b92920 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.5622074555372
+     "Etot": -465.5622074555369
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": 5.9876609790956685
+     "Etot": 5.987660979083968
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@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_1-dft_n-1.json
index 972688b30..16e1c4b04 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,77 +233,77 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_2-dft_n-1.json
index b49cb0173..5c91bc035 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_3-dft_n-1.json
index aebe59400..4bae15ae3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -451.761117786821,
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@@ -131,13 +131,13 @@
     1.0137
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_4-dft_n-1.json
index 2c0d430b4..6fa4ef37d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -451.55818904674845,
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@@ -137,7 +137,7 @@
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+  "lambda_ii": -16.644429280150405,
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1.json
index 3ab4b4d06..c3315c3b4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.0923
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-  "lambda_ii": -0.9032547529468068,
+  "lambda_ii": -0.9032547524079537,
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@@ -244,78 +244,78 @@
     {
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json
index 9abc78f15..155257045 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-pz_print.json
index 259cfd001..9abe2602b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
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@@ -276,14 +276,14 @@
     {
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@@ -297,50 +297,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1.json
index 8b16fcbcd..5a0cc8fa5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.0098
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-  "lambda_ii": 0.6742632547687141,
+  "lambda_ii": 0.6742632546691618,
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@@ -244,78 +244,78 @@
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json
index 475235c41..27ba1499d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-pz_print.json
index 439b82c5d..87e86b2d1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.42357174064,
-  "odd_energy": 2.138635715485272,
+  "energy": -463.42357174608225,
+  "odd_energy": 2.138635710042996,
   "homo_energy": -11.4491,
   "lumo_energy": -1.537,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.42357174130126
+     "Etot": -463.42357174566916
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -0.304907159899124
+     "Etot": -0.3049071598955865
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-final-ki_final.json
index 5761060f4..17aa240cb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,7 +274,7 @@
     {
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@@ -643,20 +643,20 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_dummy.json
index 036161ba6..9f3d42f7d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_init.json
index 01584c894..5405f647b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,7 +272,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.5622074555372
+     "Etot": -465.5622074555369
     },
     {
      "iteration": 2,
@@ -282,27 +282,27 @@
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.56220764268164,
-     "delta_E": 1.576463220375543e-07
+     "Etot": -465.5622076426808,
+     "delta_E": 1.5764661206032034e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
      "Etot": -465.56220765352833,
-     "delta_E": 2.949792561234851e-08
+     "delta_E": 2.9497152218301194e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.562207655462,
-     "delta_E": 1.0846754812847737e-08
+     "Etot": -465.56220765546277,
+     "delta_E": 1.0847721555404575e-08
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -0.30537526491893674
+     "Etot": -0.30537524157374624
     }
    ]
   },
@@ -316,50 +316,50 @@
      ],
      "complex128",
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+      1.3975642933868583e-15,
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@@ -372,10 +372,10 @@
       0.0,
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+      4.3816853103554153e-07,
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@@ -384,10 +384,10 @@
       0.0,
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+      -1.4593236393581221,
+      -4.3816853103554153e-07,
+      -0.010419487694941205,
+      1.803541636615972e-16
      ]
     ]
    },
@@ -399,50 +399,50 @@
      ],
      "complex128",
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+      1.37967376526028e-07,
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@@ -455,10 +455,10 @@
       0.0,
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-      -1.4593236379817747,
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@@ -467,10 +467,10 @@
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+      -0.010419487694990156,
+      2.1465026412994546e-16
      ]
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann.json
index 6a00643d3..5a52cfe94 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann.json
@@ -150,9 +150,9 @@
    ]
   ],
   "spreads": [
-   0.45217945,
-   0.50927288,
-   0.50456692,
+   0.45217947,
+   0.50927286,
+   0.50456693,
    0.50066337
   ]
  },
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-nscf.json
index ac0beaef9..4b5d3395e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-scf.json
index e7789ede9..95605c8c8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-input_vectors_for_ml.json
index bbc53a6fc..f40269693 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-calc_alpha-ki.json
index c8486ad0a..7c2b316ae 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
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+     "Etot": 6.3305238440702
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-final-ki_final.json
index 575352ed6..2875c00ed 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -281,7 +281,7 @@
     {
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@@ -643,20 +643,20 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_dummy.json
index 1a7a99e01..94ba03c95 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_init.json
index dfa339bd3..2ef3c4ccc 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,38 +277,38 @@
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -465.56245454723984
+     "Etot": -465.562454547239
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.5624545775364,
-     "delta_E": 2.4455850805169977e-07
+     "Etot": -465.56245457753835,
+     "delta_E": 2.445576379833989e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.56245458916226,
-     "delta_E": 3.029655163850487e-08
+     "Etot": -465.5624545891609,
+     "delta_E": 3.0299355191919954e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.56245459197913,
-     "delta_E": 1.162575596510322e-08
+     "Etot": -465.56245459197993,
+     "delta_E": 1.162266238892156e-08
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -465.5624545926855,
-     "delta_E": 2.8168944619538355e-09
+     "Etot": -465.5624545926858,
+     "delta_E": 2.8190212955786593e-09
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 1.628162217575118
+     "Etot": 1.6281622097447703
     }
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@@ -322,50 +322,50 @@
      ],
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@@ -378,10 +378,10 @@
       0.0,
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@@ -390,10 +390,10 @@
       0.0,
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+      1.0143821734632699,
+      -1.722908165920174e-18
      ]
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@@ -405,50 +405,50 @@
      ],
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@@ -461,10 +461,10 @@
       0.0,
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@@ -473,10 +473,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann.json
index 5a263d108..8f798ec24 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann.json
@@ -153,7 +153,7 @@
    0.42637456,
    0.41692591,
    0.5107593,
-   0.5115168
+   0.51151681
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-nscf.json
index cc394201d..f880a2c7f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-scf.json
index 9048347b4..b0ea031c8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-input_vectors_for_ml.json
index c18de086f..bf86d9059 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-ki.json
index eb6689dcf..2caa4841d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 3.635519641688433
+     "Etot": 3.635519641649249
     }
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@@ -464,50 +464,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_1-dft_n-1.json
index 9e94f0235..97666fcd2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
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@@ -117,27 +117,27 @@
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@@ -325,38 +325,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_2-dft_n-1.json
index 1345a1b07..468c5e82a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
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@@ -117,27 +117,27 @@
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@@ -233,90 +233,90 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_3-dft_n-1.json
index 35af8f115..99506eb3c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -125,19 +125,19 @@
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@@ -233,90 +233,90 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_4-dft_n-1.json
index 539577c3a..a1cae5b1c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,90 +233,90 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1.json
index 509e24c68..f57d614ef 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -4.3016
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+  "lambda_ii": 0.6668952188963714,
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@@ -244,90 +244,90 @@
     {
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@@ -342,56 +342,56 @@
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@@ -403,38 +403,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json
index 234ac9dae..86c916133 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-pz_print.json
index 18d6c1f98..778426c89 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -462.8484052831492,
+  "odd_energy": 2.229847504120482,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -462.8484052842948
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1.json
index 1125e5b72..1c9a4a5f2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.7558
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   ],
-  "lambda_ii": -2.0973946300055832,
+  "lambda_ii": -2.097394632650633,
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     [
@@ -244,66 +244,66 @@
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+     "Etot": -466.67217190597097,
+     "delta_E": 4.631276892523909e-06
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    "empty": []
@@ -318,56 +318,56 @@
      ],
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json
index f036b6933..1b9d4feb9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-pz_print.json
index 68ac00896..9dbfa08fa 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -462.8484052668224,
-  "odd_energy": 2.2298475231684507,
+  "energy": -462.8484052831492,
+  "odd_energy": 2.229847504120482,
   "homo_energy": -11.2647,
   "lumo_energy": -1.8673,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
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      "eff iteration": 1,
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+     "Etot": -462.8484052842948
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    "empty": [
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      "eff iteration": 1,
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+     "Etot": -2.950481047633205
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-final-ki_final.json
index 71931d535..993b10085 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -281,7 +281,7 @@
     {
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@@ -546,50 +546,50 @@
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@@ -643,20 +643,20 @@
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+   0.4925020449377955,
+   0.4929714571340137,
+   0.5854699385649194,
+   0.4194637432403552
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   [
-   0.5787738793523638,
-   0.5519441579395965,
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-   0.4929711612278626,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_dummy.json
index d117447f4..4e63dd656 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_init.json
index 2a15c40d7..82d6b2433 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,38 +277,38 @@
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -465.0782531271412
+     "Etot": -465.07825312714175
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.0782531791438,
-     "delta_E": 3.385794421086272e-07
+     "Etot": -465.0782531791452,
+     "delta_E": 3.385800221541593e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.07825319546225,
-     "delta_E": 5.200262891744059e-08
+     "Etot": -465.0782531954633,
+     "delta_E": 5.20034023114852e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.0782531995592,
-     "delta_E": 1.6318517684238595e-08
+     "Etot": -465.0782531995597,
+     "delta_E": 1.6318130987215755e-08
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -465.0782532004187,
-     "delta_E": 4.0967649328786275e-09
+     "Etot": -465.07825320041735,
+     "delta_E": 4.096571584367206e-09
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -2.9502350585693526
+     "Etot": -2.9502350339795136
     }
    ]
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@@ -322,50 +322,50 @@
      ],
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@@ -378,10 +378,10 @@
       0.0,
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@@ -390,10 +390,10 @@
       0.0,
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+      -5.412874567905169e-10,
+      -0.46607907909918833,
+      2.1092226711481108e-19
      ]
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    },
@@ -405,50 +405,50 @@
      ],
      "complex128",
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-      -3.8431338287409686,
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+      -10.73602974851055,
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@@ -461,10 +461,10 @@
       0.0,
       0.0,
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-      -1.0090384445910896,
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@@ -473,10 +473,10 @@
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+      4.876146751101752e-17
      ]
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann.json
index 95490eb8b..8d9ca86cc 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann.json
@@ -141,7 +141,7 @@
    [
     2.813174,
     3.094704,
-    2.890779
+    2.890778
    ],
    [
     3.007338,
@@ -152,8 +152,8 @@
   "spreads": [
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    0.45478616,
-   0.50789833,
-   0.50824865
+   0.50789837,
+   0.50824861
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-nscf.json
index 849da6950..6cdc22c43 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-scf.json
index e9b9652d4..5d8826e0e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-input_vectors_for_ml.json
index 9fda4c273..79dcbc863 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-ki.json
index 0395afeb3..fd1b7306e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.13384949780357
+     "Etot": -465.13384949780414
     }
    ],
    "empty": [
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      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 6.265255191186752
+     "Etot": 6.26525519121478
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@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -464,50 +464,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_1-dft_n-1.json
index cd4331903..3f617ede3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
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+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_2-dft_n-1.json
index 3b9606b2f..de1043edb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_3-dft_n-1.json
index 455e61fec..19f13937f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -15.1796
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+  "lambda_ii": -16.34518546037393,
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_4-dft_n-1.json
index 80a69028f..cfa286c2b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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+     "Etot": -451.3766116517796,
+     "delta_E": 2.5756151446547233e-06
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1.json
index a75bed415..060458394 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.7319
    ]
   ],
-  "lambda_ii": -1.466194357910589,
+  "lambda_ii": -1.466194357927198,
   "orbital_data": {
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     [
@@ -244,66 +244,66 @@
     {
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+     "Etot": -466.1907143835647
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     {
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json
index 8e176c143..16ebcf77f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-pz_print.json
index 0aa69e4a0..51ebf34e1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.1332913916361,
-  "odd_energy": 2.000558106002976,
+  "energy": -463.1332914025205,
+  "odd_energy": 2.0005580951184228,
   "homo_energy": -11.4849,
   "lumo_energy": -1.3819,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.13329139213556
+     "Etot": -463.1332914021252
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    ],
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+     "Etot": 0.5394626526301736
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@@ -297,50 +297,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1.json
index 2d8dffe55..30e8ebf70 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.1344
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+  "lambda_ii": 1.1033792163612302,
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@@ -244,84 +244,84 @@
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@@ -397,38 +397,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json
index 639e7290f..d3a821bbb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-pz_print.json
index c3eb22717..7b3d71955 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.000558106002976,
+  "energy": -463.1332914025205,
+  "odd_energy": 2.0005580951184228,
   "homo_energy": -11.4849,
   "lumo_energy": -1.3819,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.13329139213556
+     "Etot": -463.1332914021252
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    ],
    "empty": [
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      "eff iteration": 1,
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+     "Etot": 0.5394626526301736
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@@ -465,50 +465,50 @@
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@@ -604,10 +604,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-final-ki_final.json
index 78a56036f..0218200c9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,7 +274,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.13384949780357
+     "Etot": -465.13384949780414
     }
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    "empty": [
@@ -295,50 +295,50 @@
      ],
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@@ -378,50 +378,50 @@
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@@ -434,10 +434,10 @@
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@@ -463,50 +463,50 @@
      ],
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@@ -546,50 +546,50 @@
      ],
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+      6.689747369970265e-17
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5654980016740737,
-   0.5895475862913334,
-   0.5233066591052125,
-   0.5229110851757951,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_dummy.json
index 0bcbbc50e..42065761d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_init.json
index 408f6a9bd..f627d9bef 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
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+     "Etot": -465.13384949780414
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     {
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+     "Etot": -465.13384979052546
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     {
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-     "delta_E": 2.9272229895040026e-07
+     "Etot": -465.1338498461213,
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.1338498678052,
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+     "Etot": -465.1338498678055,
+     "delta_E": 5.559581765248946e-08
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     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.13384987200044,
-     "delta_E": 2.1684905616939923e-08
+     "Etot": -465.133849872001,
+     "delta_E": 2.1684035548638796e-08
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     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -465.13384987295495,
-     "delta_E": 4.195082650903438e-09
+     "Etot": -465.1338498729556,
+     "delta_E": 4.1955660221817206e-09
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    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": 0.5379850001504871
+     "Etot": 0.537985005143504
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@@ -322,50 +322,50 @@
      ],
      "complex128",
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@@ -378,10 +378,10 @@
       0.0,
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@@ -390,10 +390,10 @@
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+      3.0199656562603824e-06,
+      0.3764972804816877,
+      4.523839728162326e-16
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@@ -405,50 +405,50 @@
      ],
      "complex128",
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@@ -461,10 +461,10 @@
       0.0,
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-      1.0621725241501204e-16,
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@@ -473,10 +473,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann.json
index bd4754741..df84da528 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.39276353,
-   0.48455473,
-   0.50551354,
-   0.50183505
+   0.39276351,
+   0.48455471,
+   0.50551356,
+   0.50183506
   ]
  },
  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-nscf.json
index d997c996c..a1887a105 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-scf.json
index 359826068..ae5f041e4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-input_vectors_for_ml.json
index 5c1d1b682..991e4b165 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-ki.json
index 03e92fafa..351e3f870 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
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      "eff iteration": 1,
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+     "Etot": 6.989443840691814
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@@ -464,50 +464,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_1-dft_n-1.json
index 11e34e855..3fc8e59e6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_2-dft_n-1.json
index 349f1102a..ed430b09a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
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@@ -117,7 +117,7 @@
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@@ -125,19 +125,19 @@
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@@ -233,72 +233,72 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_3-dft_n-1.json
index 44295bd19..c25fcdfc2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -16.3419
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@@ -233,72 +233,72 @@
     {
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@@ -313,38 +313,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_4-dft_n-1.json
index 4aa28215b..c334571f5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1.json
index 2fc2a5012..764ed8656 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -7.4851
    ]
   ],
-  "lambda_ii": -1.7425859133582375,
+  "lambda_ii": -1.742585913365347,
   "orbital_data": {
    "charge": [
     [
@@ -244,66 +244,66 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -462.4769501312756
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json
index db9608ed3..6e9841af7 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-pz_print.json
index 515263705..71559f89e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 1.7950752265277803,
+  "energy": -459.4733215589663,
+  "odd_energy": 1.795075223806642,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -459.4733215601579
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1.json
index abc6595ef..821a244b2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.6099
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+  "lambda_ii": 0.9781106525378396,
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@@ -244,72 +244,72 @@
     {
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@@ -324,56 +324,56 @@
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json
index 7cdf08783..ed2b5ead6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-pz_print.json
index 6975bff1e..16aaa3a0e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 1.7950752265277803,
+  "energy": -459.4733215589663,
+  "odd_energy": 1.795075223806642,
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   "lumo_energy": -1.0567,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
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+     "Etot": -459.4733215601579
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-final-ki_final.json
index b739e62de..e8ba3f596 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
      ],
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@@ -463,50 +463,50 @@
      ],
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@@ -546,50 +546,50 @@
      ],
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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-   0.5973050257804516,
-   0.5593437258414149,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_dummy.json
index 63d407bd0..2e05b1040 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_init.json
index faffa9d8c..8bbfd0c2a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,38 +277,38 @@
     {
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+     "Etot": -461.26839700333556
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     {
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+     "Etot": -461.2683970469282,
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     {
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+     "delta_E": 4.3592838741729295e-08
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     {
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+     "Etot": -461.2683970691308,
+     "delta_E": 1.8779457536784815e-08
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     {
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+     "Etot": -461.26839706982986,
+     "delta_E": 3.423138719312403e-09
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    ],
    "empty": [
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+     "Etot": 2.9725357121427933
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@@ -322,50 +322,50 @@
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@@ -405,50 +405,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann.json
index 9b341c5f9..8f1275a8c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann.json
@@ -153,7 +153,7 @@
    0.33179808,
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+   0.49113238
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-nscf.json
index 760b9e9c4..8226e08bd 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-scf.json
index aadaa2867..b71e1f2ba 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-input_vectors_for_ml.json
index 4c63d0b15..dcd8a48b2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-calc_alpha-ki.json
index e3949ffe5..94fa5902a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.22544606834737
+     "Etot": -465.22544606834754
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    "empty": [
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      "eff iteration": 1,
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+     "Etot": 4.023553793762605
     }
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@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-final-ki_final.json
index ed48eb99c..8f1a62353 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -281,7 +281,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 3.5279428733361717
+     "Etot": 3.5279428253761083
     }
    ]
   },
@@ -295,50 +295,50 @@
      ],
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@@ -351,10 +351,10 @@
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@@ -378,50 +378,50 @@
      ],
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       0.0,
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@@ -446,10 +446,10 @@
       0.0,
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+      1.5057727398503382,
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@@ -463,50 +463,50 @@
      ],
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@@ -519,10 +519,10 @@
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@@ -546,50 +546,50 @@
      ],
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@@ -614,10 +614,10 @@
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+      -0.7293624438344014,
+      6.765108339672444e-16
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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-   0.5742274531544829,
-   0.5656361633960613,
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+   0.4908334179176325,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_dummy.json
index c97d1717e..95556c215 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_init.json
index 9d0e186e6..aabc28a66 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,7 +272,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.22544606834737
+     "Etot": -465.22544606834754
     },
     {
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@@ -282,33 +282,33 @@
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.2254465017068,
-     "delta_E": 3.5702498676630434e-07
+     "Etot": -465.22544650170573,
+     "delta_E": 3.5702460006927386e-07
     },
     {
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      "eff iteration": 4,
-     "Etot": -465.22544652891145,
-     "delta_E": 7.633447565485143e-08
+     "Etot": -465.22544652891173,
+     "delta_E": 7.633341223803805e-08
     },
     {
      "iteration": 5,
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      "Etot": -465.2254465347442,
-     "delta_E": 2.7204715593402784e-08
+     "delta_E": 2.7205972358726755e-08
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -465.2254465361303,
-     "delta_E": 5.8328412163492495e-09
+     "Etot": -465.2254465361306,
+     "delta_E": 5.8326478678378276e-09
     }
    ],
    "empty": [
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+     "Etot": -2.467232405241625
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@@ -322,50 +322,50 @@
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@@ -405,50 +405,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-nscf.json
index ee42cc360..70229fdca 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-scf.json
index 161285739..d24978797 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-input_vectors_for_ml.json
index a29db1ac7..693a55a5b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-input_vectors_for_ml.json
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-calc_alpha-ki.json
index 4f5abe59f..94903de35 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.48074739044694
+     "Etot": -465.4807473904472
     }
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    "empty": [
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      "eff iteration": 1,
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+     "Etot": 6.252571580229061
     }
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@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-final-ki_final.json
index 0eb249ba6..50e2aebf2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.48074739044694
+     "Etot": -465.4807473904472
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 5.630187034764029
+     "Etot": 5.63018776473879
     }
    ]
   },
@@ -295,50 +295,50 @@
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@@ -351,10 +351,10 @@
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@@ -378,50 +378,50 @@
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@@ -434,10 +434,10 @@
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@@ -446,10 +446,10 @@
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+      1.497221241631636e-16
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@@ -463,50 +463,50 @@
      ],
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@@ -531,10 +531,10 @@
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@@ -546,50 +546,50 @@
      ],
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    }
@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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-   0.5907495732165917,
-   0.5210653464386564,
-   0.5193990013497891,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_dummy.json
index 1e0976be1..9cb87ae4e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_init.json
index 72c26ee13..9671bf801 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
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+     "Etot": -465.4807473904472
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     {
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+     "Etot": -465.4807476233459
     },
     {
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-     "Etot": -465.4807476539873,
-     "delta_E": 2.3289939946838743e-07
+     "Etot": -465.480747653987,
+     "delta_E": 2.3289862607434013e-07
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     {
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+     "Etot": -465.4807476650599,
+     "delta_E": 3.0641002011487524e-08
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     {
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+     "Etot": -465.48074766775704,
      "delta_E": 1.1072875896879123e-08
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     {
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+     "Etot": -465.4807476684322,
+     "delta_E": 2.6972117334240944e-09
     }
    ],
    "empty": [
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+     "Etot": 0.6428034797251168
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@@ -322,50 +322,50 @@
      ],
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@@ -405,50 +405,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann.json
index 331422049..0d132e201 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann.json
@@ -150,9 +150,9 @@
    ]
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-nscf.json
index 2c1ef08cd..8816d6588 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-scf.json
index 84e0b12ce..aa54d5635 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
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+   "O": "O_ONCV_PBE-1.0.upf",
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   },
   "pseudo_dir": {
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-input_vectors_for_ml.json
index 7f356588d..d13611fd9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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@@ -1811,447 +1811,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-calc_alpha-ki.json
index 5e0f01be7..4475e7f88 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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      "eff iteration": 1,
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+     "Etot": -465.67558300833457
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-final-ki_final.json
index f49e0e4fb..95ae2dfdc 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.6755830083356
+     "Etot": -465.67558300833457
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
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@@ -463,50 +463,50 @@
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@@ -546,50 +546,50 @@
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@@ -643,20 +643,20 @@
  "skip_qc": false,
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   [
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_dummy.json
index c7bcedc5b..cb85d5230 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_init.json
index 90d7606b7..0253bb234 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.6755830083356
+     "Etot": -465.67558300833457
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -465.6755832378372
+     "Etot": -465.6755832378364
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.675583272812,
-     "delta_E": 2.2950178275257264e-07
+     "Etot": -465.67558327281125,
+     "delta_E": 2.2950197610108513e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.67558328487706,
+     "Etot": -465.67558328487786,
      "delta_E": 3.497471554503443e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.67558328774265,
-     "delta_E": 1.2065140457161063e-08
+     "Etot": -465.67558328774294,
+     "delta_E": 1.2066493896740472e-08
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -465.67558328846405,
-     "delta_E": 2.8655216125601027e-09
+     "Etot": -465.6755832884629,
+     "delta_E": 2.865134915537259e-09
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -0.11331773867099364
+     "Etot": -0.11331202331900368
     }
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   },
@@ -322,50 +322,50 @@
      ],
      "complex128",
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@@ -378,10 +378,10 @@
       0.0,
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@@ -390,10 +390,10 @@
       0.0,
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+      0.15446393148397194,
+      6.184192309223069e-17
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@@ -405,50 +405,50 @@
      ],
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@@ -461,10 +461,10 @@
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@@ -473,10 +473,10 @@
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+      0.15446393148390633,
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      ]
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-nscf.json
index e06c76cfc..e7e145226 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-scf.json
index 8ee769af4..051d985f1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-input_vectors_for_ml.json
index b075153ea..2932b9717 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-calc_alpha-ki.json
index e9f48008d..76f43a8fa 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
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+     "Etot": 6.241017253469899
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@@ -464,50 +464,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-final-ki_final.json
index 9a1d610ab..edfcaba80 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -132,7 +132,7 @@
    [
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    [
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@@ -281,7 +281,7 @@
     {
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+     "Etot": 5.735909208898414
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@@ -295,50 +295,50 @@
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@@ -463,50 +463,50 @@
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@@ -546,50 +546,50 @@
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@@ -643,20 +643,20 @@
  "skip_qc": false,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_dummy.json
index bd8e82803..d683342e5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_init.json
index 9bd9c2906..f45dc4bf8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -120,7 +120,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -465.812789789329,
+  "energy": -465.81278978660777,
   "odd_energy": 0.0,
   "homo_energy": -7.1616,
   "lumo_energy": -1.3858,
@@ -282,33 +282,33 @@
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.81278975963835,
-     "delta_E": 3.066077189677333e-07
+     "Etot": -465.8127897596375,
+     "delta_E": 3.0660800899049936e-07
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.81278978216557,
-     "delta_E": 5.9352869250913926e-08
+     "Etot": -465.8127897821653,
+     "delta_E": 5.9351805834103276e-08
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     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.81278978669275,
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+     "Etot": -465.8127897866919,
+     "delta_E": 2.252780845219883e-08
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     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -465.8127897877515,
-     "delta_E": 4.527255393414058e-09
+     "Etot": -465.81278978775066,
+     "delta_E": 4.526578673624354e-09
     }
    ],
    "empty": [
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      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 0.6558678980103243
+     "Etot": 0.6558723011741451
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@@ -322,50 +322,50 @@
      ],
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@@ -378,10 +378,10 @@
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@@ -390,10 +390,10 @@
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+      3.619096632166868e-16
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@@ -405,50 +405,50 @@
      ],
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@@ -461,10 +461,10 @@
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@@ -473,10 +473,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann.json
index 2f7295033..2b796cbd5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann.json
@@ -129,7 +129,7 @@
   "Im/Re ratio": [],
   "centers": [
    [
-    3.173765,
+    3.173766,
     -3.385345,
     -3.420923
    ],
@@ -150,10 +150,10 @@
    ]
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   "spreads": [
-   0.44419225,
+   0.44419224,
    0.46440436,
-   0.50746321,
-   0.5012729
+   0.50746319,
+   0.50127293
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-nscf.json
index 7f5135cf9..643936da5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-scf.json
index b72e9de44..def57092b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-input_vectors_for_ml.json
index 6aead61e2..3c5f631a3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-ki.json
index a8969a7a6..7b74adb39 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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+     "Etot": -465.4984924149684
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_1-dft_n-1.json
index 4d9e7339f..1797a8d5d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
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@@ -117,7 +117,7 @@
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@@ -137,7 +137,7 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_2-dft_n-1.json
index a5a861ffe..4fae505b1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
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@@ -117,7 +117,7 @@
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@@ -125,19 +125,19 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_3-dft_n-1.json
index 042111e05..57fad0a4e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_4-dft_n-1.json
index 09791e5a4..4ad08270b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -451.6603419886083,
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@@ -137,7 +137,7 @@
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+  "lambda_ii": -16.39058836253868,
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1.json
index c161c74b3..c0e2dd987 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.2103
    ]
   ],
-  "lambda_ii": -0.20466275860308863,
+  "lambda_ii": -0.20466275859598423,
   "orbital_data": {
    "charge": [
     [
@@ -244,77 +244,77 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -465.73145055036554
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json
index 417de41c4..455577b3a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-pz_print.json
index da77fa6ff..74b3415ba 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.31075239889833,
-  "odd_energy": 2.187740015518739,
+  "energy": -463.3107523880138,
+  "odd_energy": 2.1877400264032922,
   "homo_energy": -11.3311,
   "lumo_energy": -1.6317,
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@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.3107524002456
+     "Etot": -463.31075238903554
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -0.8296985872414409
+     "Etot": -0.829698587244162
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@@ -297,50 +297,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1.json
index 0ebf393d2..e524ff368 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -119,7 +119,7 @@
   "__ase_objtype__": "atoms"
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@@ -140,7 +140,7 @@
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+  "lambda_ii": 0.036321829403463866,
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1_dummy.json
index 01e4fa55f..60e37d2dd 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-pz_print.json
index 1c99e1769..013621aa0 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.187740015518739,
+  "energy": -463.3107523880138,
+  "odd_energy": 2.1877400264032922,
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   "lumo_energy": -1.6317,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -463.31075238903554
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    ],
    "empty": [
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      "eff iteration": 1,
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+     "Etot": -0.829698587244162
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@@ -297,50 +297,50 @@
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@@ -604,10 +604,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-final-ki_final.json
index fbdee0c4b..9f7bbd21b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.4984924149676
+     "Etot": -465.4984924149684
     }
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    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 5.343028809938951
+     "Etot": 5.343028815380955
     }
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
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@@ -463,50 +463,50 @@
      ],
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@@ -546,50 +546,50 @@
      ],
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+      4.188892506326781e-17
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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-   0.5659551295795066,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_dummy.json
index d0712d65e..daffce631 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_init.json
index e6a18f0cb..0fc7cfe40 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
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+     "Etot": -465.4984924149684
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     {
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+     "Etot": -465.4984925691897
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     {
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+     "Etot": -465.4984926035454,
+     "delta_E": 1.5422134650738258e-07
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     {
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      "eff iteration": 4,
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-     "delta_E": 3.4356387005716355e-08
+     "Etot": -465.4984926163596,
+     "delta_E": 3.435561361166904e-08
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     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.49849261845674,
-     "delta_E": 1.2814462612923362e-08
+     "Etot": -465.49849261845753,
+     "delta_E": 1.2814172590156501e-08
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -0.830301113042248
+     "Etot": -0.8303010514373076
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@@ -316,50 +316,50 @@
      ],
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@@ -372,10 +372,10 @@
       0.0,
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@@ -384,10 +384,10 @@
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+      1.4367018146099801e-06,
+      0.026983917081857434,
+      1.6113936191463576e-16
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@@ -399,50 +399,50 @@
      ],
      "complex128",
      [
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@@ -455,10 +455,10 @@
       0.0,
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@@ -467,10 +467,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann.json
index 106a91033..cf2d57a11 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann.json
@@ -129,7 +129,7 @@
   "Im/Re ratio": [],
   "centers": [
    [
-    3.348017,
+    3.348016,
     -3.19214,
     -3.417119
    ],
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.51697195,
-   0.47901783,
-   0.50796487,
-   0.50362981
+   0.51697196,
+   0.47901779,
+   0.50796493,
+   0.50362978
   ]
  },
  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-nscf.json
index 01acd44c6..9f6dfe790 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-scf.json
index 8001a7c32..7436028f2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-input_vectors_for_ml.json
index 549bd832a..23bcbdb3d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-ki.json
index ef511dabd..9b0769e88 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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+     "Etot": -463.36989685922157
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_1-dft_n-1.json
index 3dd5d78ad..75a6e3e2c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_2-dft_n-1.json
index 1e121e49a..a5139c1be 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -125,19 +125,19 @@
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@@ -233,90 +233,96 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_3-dft_n-1.json
index 10f58de4e..7ecdbdb9c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -450.0595299281156,
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@@ -125,19 +125,19 @@
   "mp2_energy": null,
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@@ -233,90 +233,90 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_4-dft_n-1.json
index efc22a729..18d536427 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -14.65
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1.json
index 5574c61b7..eca05a8a4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -4.2036
    ]
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-  "lambda_ii": 0.7785699777712873,
+  "lambda_ii": 0.7785699775984933,
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     [
@@ -244,90 +244,90 @@
     {
      "iteration": 1,
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+     "Etot": -463.10790578377083
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@@ -342,56 +342,56 @@
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@@ -403,38 +403,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1_dummy.json
index 6c01c5261..690c60749 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-pz_print.json
index 7c7d8a92c..fee38a336 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.145575366684048,
+  "energy": -461.22432148934126,
+  "odd_energy": 2.145575372126325,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -461.22432148809116
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1.json
index 36da89bbe..939b1dff8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
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@@ -244,66 +244,66 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1_dummy.json
index 7798f2278..ae14b99be 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-pz_print.json
index 982844a03..60b4e7d29 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.145575366684048,
+  "energy": -461.22432148934126,
+  "odd_energy": 2.145575372126325,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -461.22432148809116
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-final-ki_final.json
index 2e91884da..cf5b83d37 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
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@@ -463,50 +463,50 @@
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@@ -546,50 +546,50 @@
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@@ -643,20 +643,20 @@
  "skip_qc": false,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_dummy.json
index 992791983..661a1e5f5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_init.json
index f2e67824e..06d2f153f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,7 +272,7 @@
     {
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+     "Etot": -463.36989685922157
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@@ -282,33 +282,33 @@
     {
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-     "delta_E": 3.670301921834786e-07
+     "Etot": -463.3698972798505,
+     "delta_E": 3.670307722290107e-07
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+     "Etot": -463.3698972978525,
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+     "Etot": -463.36989730258995,
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     {
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+     "Etot": -463.36989730388797,
+     "delta_E": 4.737425225258584e-09
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    "empty": [
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@@ -322,50 +322,50 @@
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@@ -405,50 +405,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann.json
index 54a3c3a29..f86df73ed 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann.json
@@ -151,9 +151,9 @@
   ],
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-   0.50991063,
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+   0.36969148,
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-nscf.json
index 8af5acfae..9231a1280 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-scf.json
index 65f7190fc..1f1f227a4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-input_vectors_for_ml.json
index 2f387fc5b..f99cb6b1c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-ki.json
index b47ef3a83..c0fcd639c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
      "iteration": 1,
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+     "Etot": 6.235080224671087
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_1-dft_n-1.json
index 0eda3c10f..5805c2da5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -445.3276933038383,
+  "energy": -445.32769327390577,
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   "lumo_energy": null,
@@ -137,7 +137,7 @@
     -14.4444
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-  "lambda_ii": -23.36764420283018,
+  "lambda_ii": -23.36764428832231,
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@@ -233,78 +233,78 @@
     {
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_2-dft_n-1.json
index 6ffc0ae76..02e0502ec 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -445.7578966404174,
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@@ -137,7 +137,7 @@
     -14.3862
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+  "lambda_ii": -22.897185414457994,
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_3-dft_n-1.json
index 89ea45195..eabafebc4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -451.97789297426624,
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   "homo_energy": 0.9091,
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@@ -137,7 +137,7 @@
     -15.0473
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-  "lambda_ii": -16.53944254111149,
+  "lambda_ii": -16.539442570573502,
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@@ -233,84 +233,84 @@
     {
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_4-dft_n-1.json
index ef9dd26ce..5ee94e7c4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,78 +233,84 @@
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@@ -319,38 +325,38 @@
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@@ -362,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1.json
index f211f26ca..347a673df 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.0546
    ]
   ],
-  "lambda_ii": -0.5888850142142895,
+  "lambda_ii": -0.5888850140022399,
   "orbital_data": {
    "charge": [
     [
@@ -244,78 +244,78 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -466.22080494829015
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+     "Etot": -466.34449867402475,
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+     "Etot": -466.35245528718474,
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+     "Etot": -466.3529683967425,
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1_dummy.json
index 24f047428..d1ca56721 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-pz_print.json
index 13ba1c194..c8d829c03 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.7291807088843
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1.json
index eed11d0da..137116317 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.6442
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-  "lambda_ii": 0.14968497693174831,
+  "lambda_ii": 0.14968497693353103,
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@@ -244,78 +244,78 @@
     {
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1_dummy.json
index 644c62a90..30c7f87ef 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-pz_print.json
index 26c89fb4e..9dd64e45c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -276,14 +276,14 @@
     {
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-final-ki_final.json
index 36176a229..c5824516f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,24 +124,24 @@
  "results": {
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+  "homo_energy": -11.9763,
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     {
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
      ],
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@@ -463,50 +463,50 @@
      ],
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@@ -546,50 +546,50 @@
      ],
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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-   0.5150108862385336,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_dummy.json
index 35a5671ec..35813d635 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_init.json
index a6226d11f..23887e45e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,38 +277,38 @@
     {
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      "eff iteration": 2,
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+     "Etot": -465.78889746977035
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     {
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      "eff iteration": 3,
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+     "Etot": -465.78889758443785,
+     "delta_E": 7.550487519717268e-07
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     {
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+     "Etot": -465.78889761763594,
+     "delta_E": 1.1466736481937984e-07
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     {
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+     "Etot": -465.78889762496647,
+     "delta_E": 3.3198229422688625e-08
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     {
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+     "Etot": -465.7888976268927,
+     "delta_E": 7.330325436805858e-09
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    "empty": [
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@@ -322,50 +322,50 @@
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@@ -405,50 +405,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-nscf.json
index 279a6dd76..83b5d086d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-scf.json
index e8dcbac1b..118a33bdb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-input_vectors_for_ml.json
index b445bbbbc..99a682d85 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-ki.json
index 0d59a4ae9..9be1914e7 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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@@ -296,50 +296,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_1-dft_n-1.json
index 476638ae4..b4e624eba 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -442.83247326848397,
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@@ -137,7 +137,7 @@
     -14.3575
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+  "lambda_ii": -24.99416070339163,
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     [
@@ -233,84 +233,84 @@
     {
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      "eff iteration": 13,
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_2-dft_n-1.json
index 7f18b1ded..f1b6579a4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
  },
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@@ -233,78 +233,78 @@
     {
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_3-dft_n-1.json
index 2a99c298c..f1ea2f882 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
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+  "energy": -451.5026813284889,
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@@ -137,7 +137,7 @@
     -14.7199
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+  "lambda_ii": -16.07929820461712,
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@@ -233,84 +233,84 @@
     {
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_4-dft_n-1.json
index 1fa4ef123..0311f494a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -14.7697
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1.json
index 62a99f6cc..5d0b50b25 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -119,7 +119,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -466.0155857977133,
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@@ -140,7 +140,7 @@
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+  "lambda_ii": -1.5132482121668698,
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@@ -244,72 +244,72 @@
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     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -466.01558231464884,
-     "delta_E": 8.606649992706484e-06
+     "Etot": -466.0155823151381,
+     "delta_E": 8.606649025964112e-06
     },
     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -466.015583723054,
-     "delta_E": 1.4730007884862937e-06
+     "Etot": -466.0155837235454,
+     "delta_E": 1.4730004017892632e-06
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -466.0155855077858,
-     "delta_E": 1.4084050810014406e-06
+     "Etot": -466.01558550827724,
+     "delta_E": 1.4084073045093048e-06
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    "empty": []
@@ -324,56 +324,56 @@
      ],
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1_dummy.json
index 88f99d9f6..242afe1fc 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-pz_print.json
index b7c35e3e0..35facd97b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -462.7665777674587,
-  "odd_energy": 2.1011267929307835,
+  "energy": -462.7665777511319,
+  "odd_energy": 2.101126809257614,
   "homo_energy": -11.2578,
   "lumo_energy": -1.5503,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
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      "eff iteration": 1,
-     "Etot": -462.7665777678487
+     "Etot": -462.7665777522215
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -0.7507872796419324
+     "Etot": -0.7507872796294152
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1.json
index 04188380f..50d81a29b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -4.7863
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-  "lambda_ii": 0.9363373682800415,
+  "lambda_ii": 0.9363373679097771,
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     [
@@ -244,84 +244,84 @@
     {
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@@ -336,56 +336,56 @@
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@@ -397,38 +397,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1_dummy.json
index 4912c098b..3e6ded53f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-pz_print.json
index 178f5cdba..8e6bf565f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -462.7665777674587,
-  "odd_energy": 2.1011267929307835,
+  "energy": -462.7665777511319,
+  "odd_energy": 2.101126809257614,
   "homo_energy": -11.2578,
   "lumo_energy": -1.5503,
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@@ -276,14 +276,14 @@
     {
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-     "Etot": -462.7665777678487
+     "Etot": -462.7665777522215
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+     "Etot": -0.7507872796294152
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-final-ki_final.json
index e3c1b88e9..bb6f1d4ab 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,24 +124,24 @@
  "results": {
   "energy": -464.86770456038954,
   "odd_energy": 0.0,
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+  "homo_energy": -11.7738,
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@@ -281,7 +281,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": 4.685003999516824
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@@ -295,50 +295,50 @@
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@@ -434,10 +434,10 @@
       0.0,
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-      7.511865197825287e-17,
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@@ -446,10 +446,10 @@
       0.0,
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+      1.7874755564011255,
+      3.130618494069654e-16
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@@ -463,50 +463,50 @@
      ],
      "complex128",
      [
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@@ -519,10 +519,10 @@
       0.0,
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@@ -531,10 +531,10 @@
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+      3.441865599695669e-16
      ]
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@@ -546,50 +546,50 @@
      ],
      "complex128",
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@@ -602,10 +602,10 @@
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@@ -614,10 +614,10 @@
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+      -0.190532787706111,
+      3.374483468039383e-16
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5523781019957448,
-   0.576980408688895,
-   0.5081009855361246,
-   0.5143088523084917,
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+   0.5148256636163144,
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+   0.5148256636163144,
+   0.45160906292318276,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_dummy.json
index 2298017a2..10a31fd5e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_init.json
index 3de4a129f..e28a1add1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
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      "eff iteration": 1,
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+     "Etot": -464.8677045611744
     },
     {
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      "eff iteration": 2,
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+     "Etot": -464.8677047390483
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     {
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      "eff iteration": 3,
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+     "Etot": -464.8677047724465,
+     "delta_E": 1.7787405659865545e-07
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     {
      "iteration": 4,
      "eff iteration": 4,
      "Etot": -464.8677047863719,
-     "delta_E": 3.3397378389387815e-08
+     "delta_E": 3.3397958434919905e-08
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     {
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      "eff iteration": 5,
-     "Etot": -464.86770478849,
-     "delta_E": 1.3926119878968018e-08
+     "Etot": -464.86770478848973,
+     "delta_E": 1.3925636507689737e-08
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -0.7515587259362192
+     "Etot": -0.751558687768988
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@@ -316,50 +316,50 @@
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@@ -372,10 +372,10 @@
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@@ -399,50 +399,50 @@
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+      -1.3626527962672685,
+      1.323110207479888e-06,
       0.0,
       0.0,
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@@ -467,10 +467,10 @@
       0.0,
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+      5.438937289752558e-16
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann.json
index 4d3237ca6..d176dba76 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann.json
@@ -131,7 +131,7 @@
    [
     3.140901,
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-    3.345252
+    3.345253
    ],
    [
     -3.440944,
@@ -150,8 +150,8 @@
    ]
   ],
   "spreads": [
-   0.40131539,
-   0.51413698,
+   0.40131541,
+   0.51413696,
    0.51067509,
    0.51548963
   ]
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-nscf.json
index a91d6cba4..1a59fdb52 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-scf.json
index 93bc53ae2..5663c9e1b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-input_vectors_for_ml.json
index fcbbfb1ac..633f8c712 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-ki.json
index b6ff382ea..6f1eb133d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
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@@ -275,14 +275,14 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_1-dft_n-1.json
index cc328100c..6cd42b7c5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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  "results": {
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+  "energy": -438.431683042222,
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@@ -137,7 +137,7 @@
     -15.6028
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+  "lambda_ii": -28.224877368864263,
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@@ -233,78 +233,78 @@
     {
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_2-dft_n-1.json
index 9ec11d0e0..973c44137 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -15.1271
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@@ -233,72 +233,72 @@
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@@ -313,38 +313,38 @@
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@@ -356,38 +356,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_3-dft_n-1.json
index 32fab12c8..6de454cd4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_4-dft_n-1.json
index 7aa04af8c..da83e3062 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -15.6344
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@@ -233,77 +233,77 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1.json
index d41ac4287..f09e0f4f5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -140,7 +140,7 @@
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+  "lambda_ii": -1.8641017074913773,
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@@ -244,66 +244,66 @@
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1_dummy.json
index b03fb0a72..4a3a4a89a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-pz_print.json
index 54cd2fb5e..be61babae 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -461.24945353979894,
-  "odd_energy": 1.9241112877239586,
+  "energy": -461.24945351802984,
+  "odd_energy": 1.9241113094930657,
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   "lumo_energy": -1.1708,
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@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -461.2494535174432
     }
    ],
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      "eff iteration": 1,
-     "Etot": 1.7135788122317368
+     "Etot": 1.7135788122600362
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@@ -297,50 +297,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1.json
index c4109d2b4..2d8ca3811 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -119,7 +119,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -462.3586965984647,
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   "lumo_energy": null,
@@ -140,7 +140,7 @@
     -5.6319
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+  "lambda_ii": 1.4312190320769163,
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@@ -244,78 +244,78 @@
     {
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1_dummy.json
index c103a3989..d6a041f34 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-pz_print.json
index f37a9704b..b3d3eaa68 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
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+  "energy": -461.24945351802984,
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@@ -276,14 +276,14 @@
     {
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-final-ki_final.json
index f47dd6b56..2a0cf0970 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,25 +124,25 @@
  "results": {
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   "odd_energy": 0.0,
-  "homo_energy": -12.388,
-  "lumo_energy": -0.4596,
+  "homo_energy": -12.3885,
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@@ -274,14 +274,14 @@
     {
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
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@@ -463,50 +463,50 @@
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@@ -519,10 +519,10 @@
       0.0,
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-      1.0748665470552775e-16,
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@@ -531,10 +531,10 @@
       0.0,
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+      -7.430629092626607e-06,
+      1.0192949119108712,
+      5.231172715981793e-17
      ]
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@@ -546,50 +546,50 @@
      ],
      "complex128",
      [
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@@ -602,10 +602,10 @@
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+      1.0192949119108512,
+      1.2096515183986865e-16
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5611527886226062,
-   0.5969529663954876,
-   0.5423529735899656,
-   0.5352728756913707,
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+   0.5354018608450689,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_dummy.json
index d6b99754b..261b939e5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_init.json
index 5556dd98a..1d6a10ed6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.17356482707856
+     "Etot": -463.17356482707885
     },
     {
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      "eff iteration": 2,
-     "Etot": -463.1735650427416
+     "Etot": -463.1735650427421
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -463.1735650694751,
-     "delta_E": 2.1566315307499496e-07
+     "Etot": -463.17356506947436,
+     "delta_E": 2.1566324974924855e-07
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     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -463.1735650805221,
-     "delta_E": 2.6733428596971225e-08
+     "Etot": -463.1735650805227,
+     "delta_E": 2.6732461854414385e-08
     },
     {
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      "eff iteration": 5,
-     "Etot": -463.1735650829458,
-     "delta_E": 1.1047063870613014e-08
+     "Etot": -463.17356508294563,
+     "delta_E": 1.1048320635936983e-08
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": 1.7129889636620093
+     "Etot": 1.7129889648546843
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@@ -316,50 +316,50 @@
      ],
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@@ -372,10 +372,10 @@
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@@ -384,10 +384,10 @@
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+      1.019256220860946,
+      -1.5689412555743975e-16
      ]
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@@ -399,50 +399,50 @@
      ],
      "complex128",
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+      -4.216608828872271,
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@@ -455,10 +455,10 @@
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-      -1.4860563339523847,
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+      -1.4860563342515951,
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@@ -467,10 +467,10 @@
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+      -7.43130835532816e-06,
+      1.0192562208609406,
+      7.351458990237317e-17
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann.json
index 47a6f3f6f..cc8dadd4b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.34626451,
-   0.43242988,
-   0.50716572,
-   0.50431554
+   0.34626449,
+   0.43242986,
+   0.50716576,
+   0.50431553
   ]
  },
  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-nscf.json
index 58f6a5310..8ebad9552 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-scf.json
index d65f01284..8a606ebe9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-input_vectors_for_ml.json
index 6d8a186fc..71cf48af3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-ki.json
index eb0e0f5c7..23f6a3609 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -464.29141518855187
+     "Etot": -464.29141518855215
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 3.876478073898779
+     "Etot": 3.8764780739270788
     }
    ]
   },
@@ -296,50 +296,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_1-dft_n-1.json
index 3f67ebfe9..79bd11624 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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  "results": {
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@@ -233,90 +233,90 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_2-dft_n-1.json
index 696e0f459..af5a3185e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -446.5925898265941,
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@@ -137,7 +137,7 @@
     -13.9224
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+  "lambda_ii": -20.323271384849708,
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_3-dft_n-1.json
index 3556cda08..60b8f3f56 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
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+  "energy": -450.6191925499864,
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@@ -137,7 +137,7 @@
     -14.8414
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+  "lambda_ii": -16.32209264939826,
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@@ -233,90 +233,90 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_4-dft_n-1.json
index 32446fd8a..b4fe8cb26 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -450.6592411463718,
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@@ -137,7 +137,7 @@
     -14.8926
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+  "lambda_ii": -16.267535100337938,
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@@ -233,84 +233,84 @@
     {
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1.json
index 2fa456caf..b0bf7c763 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -7.231
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+  "lambda_ii": -2.245866645292187,
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@@ -244,65 +244,65 @@
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1_dummy.json
index edf4c7532..1259a0d89 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-pz_print.json
index 9c1f510be..391fd2f6f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -462.18736161930235,
-  "odd_energy": 2.1040535704663506,
+  "energy": -462.1873616274658,
+  "odd_energy": 2.1040535623029353,
   "homo_energy": -11.4259,
   "lumo_energy": -1.7499,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -462.18736161894236
+     "Etot": -462.18736162614334
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -2.4720375496461506
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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@@ -604,10 +604,10 @@
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@@ -616,10 +616,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1.json
index 1e993f377..559626073 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -4.3478
    ]
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-  "lambda_ii": 0.8591107504328334,
+  "lambda_ii": 0.8591107502797194,
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@@ -244,90 +244,90 @@
     {
      "iteration": 1,
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@@ -342,56 +342,56 @@
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@@ -403,38 +403,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1_dummy.json
index 81ad15b72..eee52704f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-pz_print.json
index 7dc394a3e..0aff48a0c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.1040535704663506,
+  "energy": -462.1873616274658,
+  "odd_energy": 2.1040535623029353,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -462.18736162614334
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-final-ki_final.json
index b9b6a78a7..77b897eaa 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,26 +124,26 @@
  "results": {
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   "odd_energy": 0.0,
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-  "lumo_energy": -0.6169,
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@@ -274,14 +274,14 @@
     {
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+     "Etot": -464.29141518855215
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@@ -295,50 +295,50 @@
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@@ -463,50 +463,50 @@
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@@ -546,50 +546,50 @@
      ],
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@@ -643,20 +643,20 @@
  "skip_qc": false,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_dummy.json
index 9e92401ec..f3650becb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_init.json
index 782c3586e..e51a03d34 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,18 +272,18 @@
     {
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      "eff iteration": 1,
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+     "Etot": -464.29141518855215
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     {
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     {
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      "eff iteration": 3,
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+     "Etot": -464.2914154041517,
+     "delta_E": 1.7864812736386996e-07
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     {
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@@ -294,7 +294,7 @@
     {
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+     "Etot": -464.29141542178934,
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@@ -302,7 +302,7 @@
     {
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+     "Etot": -2.4730464544977653
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@@ -316,50 +316,50 @@
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@@ -399,50 +399,50 @@
      ],
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@@ -455,10 +455,10 @@
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@@ -467,10 +467,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann.json
index 4b9f4bcb5..9d0616426 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
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   "spreads": [
-   0.3849429,
+   0.38494289,
    0.55765994,
-   0.50208707,
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+   0.50208709,
+   0.5038907
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-nscf.json
index b32653c64..230723390 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-scf.json
index 486c8d8ba..d2a81c66b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-input_vectors_for_ml.json
index 0fd986f18..aea5e87ec 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-ki.json
index 38b39c12e..b61950e23 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.74034234694926
+     "Etot": -463.74034234694955
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 5.793797395631305
+     "Etot": 5.7937973956582445
     }
    ]
   },
@@ -296,50 +296,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_1-dft_n-1.json
index 01ba274a2..e20a65e27 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -439.8969329707009,
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   "homo_energy": 2.2842,
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@@ -126,18 +126,18 @@
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_2-dft_n-1.json
index 73a45c7c4..c2a625352 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -445.1091037320665,
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@@ -137,7 +137,7 @@
     -14.2926
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_3-dft_n-1.json
index 17d1a5357..dbfb08953 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -450.18122795256863,
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@@ -137,7 +137,7 @@
     -15.0905
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_4-dft_n-1.json
index ca700a689..7adc581e3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
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@@ -137,7 +137,7 @@
     -15.1565
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+  "lambda_ii": -16.2717378359788,
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1.json
index 68bbabf27..5d1898d35 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -140,7 +140,7 @@
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@@ -244,72 +244,72 @@
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@@ -324,56 +324,56 @@
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1_dummy.json
index cefb9c567..26f666de9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-pz_print.json
index 2fa47b621..2b3f69607 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -124,9 +124,9 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "homo_energy": -11.4639,
+  "energy": -461.7155081494559,
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@@ -135,7 +135,7 @@
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -461.71550815037597
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1.json
index 2366b1587..2604ed52e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -4.7542
    ]
   ],
-  "lambda_ii": 1.2055769737436826,
+  "lambda_ii": 1.2055769726410588,
   "orbital_data": {
    "charge": [
     [
@@ -244,84 +244,84 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -462.9375411547103
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     {
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      "eff iteration": 2,
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-     "delta_E": 0.38008118113871187
+     "Etot": -463.4039053251909,
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      "iteration": 4,
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-     "Etot": -463.4294979537706,
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+     "Etot": -463.4294979538267,
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      "eff iteration": 5,
-     "Etot": -463.4379203314276,
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      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -463.44142624531565,
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-     "Etot": -463.4417538391852,
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-     "Etot": -463.4419181232802,
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@@ -336,56 +336,56 @@
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@@ -397,38 +397,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1_dummy.json
index ebd186576..5aeaec2ef 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-pz_print.json
index 080840f9b..92340eb07 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,9 +124,9 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -461.71550813857135,
-  "odd_energy": 2.024834208775516,
-  "homo_energy": -11.4639,
+  "energy": -461.7155081494559,
+  "odd_energy": 2.0248341978909625,
+  "homo_energy": -11.4638,
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   "mp2_energy": null,
@@ -135,7 +135,7 @@
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@@ -143,7 +143,7 @@
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -461.71550815037597
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-final-ki_final.json
index 7bc373fb4..2889be0c9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,26 +124,26 @@
  "results": {
   "energy": -463.7403423473469,
   "odd_energy": 0.0,
-  "homo_energy": -12.0518,
+  "homo_energy": -12.052,
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@@ -274,14 +274,14 @@
     {
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+     "Etot": -463.74034234694955
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      "eff iteration": 1,
-     "Etot": 5.2027069338927445
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@@ -295,50 +295,50 @@
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@@ -463,50 +463,50 @@
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@@ -519,10 +519,10 @@
       0.0,
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-      -0.12071029645704094,
-      9.340127721518844e-17,
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+      -1.3955303358958142,
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@@ -531,10 +531,10 @@
       0.0,
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+      -3.231903423508175e-07,
+      -0.10878999530628343,
+      -6.341237963545308e-17
      ]
     ]
    },
@@ -546,50 +546,50 @@
      ],
      "complex128",
      [
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-      9.797033990639681e-16,
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@@ -602,10 +602,10 @@
       0.0,
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@@ -614,10 +614,10 @@
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+      4.289105870356748e-18
      ]
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    }
@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5530290464495968,
-   0.5985752046659258,
-   0.5237166339349737,
-   0.5184065927357617,
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+   0.5186451730379708,
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+   0.5916471726211137
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+   0.5186451730379708,
+   0.42900454357823425,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_dummy.json
index 81cf22b08..31d721338 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_init.json
index 49067592a..6548bd00a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.74034234694926
+     "Etot": -463.74034234694955
     },
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -463.7403425450104
+     "Etot": -463.7403425450114
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -463.74034257430014,
-     "delta_E": 1.980610912981154e-07
+     "Etot": -463.74034257429935,
+     "delta_E": 1.9806186469216e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -463.7403425854486,
-     "delta_E": 2.9289592591359505e-08
+     "Etot": -463.74034258544754,
+     "delta_E": 2.928775578050154e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -463.74034258775475,
-     "delta_E": 1.1148475164819485e-08
+     "Etot": -463.7403425877521,
+     "delta_E": 1.1148378490563775e-08
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -0.4594028351031612
+     "Etot": -0.45940304414727073
     }
    ]
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@@ -316,50 +316,50 @@
      ],
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@@ -372,10 +372,10 @@
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@@ -384,10 +384,10 @@
       0.0,
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+      -0.1087695264694395,
+      2.3840813773853764e-16
      ]
     ]
    },
@@ -399,50 +399,50 @@
      ],
      "complex128",
      [
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-      2.5775908015760064e-15,
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+      2.6140584332821173e-07,
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@@ -455,10 +455,10 @@
       0.0,
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-      1.152418797814401e-16,
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+      1.0101476482349002e-16,
+      -1.3955715221656566,
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@@ -467,10 +467,10 @@
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-      -0.10876948183670154,
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+      -1.3955715221656566,
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+      -0.1087695264694553,
+      2.405518240876428e-16
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    }
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann.json
index 09056ae12..583e92ed0 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.36193875,
-   0.51742068,
-   0.5024236,
-   0.50590686
+   0.36193872,
+   0.51742069,
+   0.50242361,
+   0.50590687
   ]
  },
  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-nscf.json
index 8eed6aa94..b4605175d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-scf.json
index 7d09b5683..2821dbce1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-input_vectors_for_ml.json
index e69e86055..a6e829d66 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
     "float64",
     [
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-ki.json
index 62b699ad3..3b774bfb1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 6.783683143534483
+     "Etot": 6.783683143547544
     }
    ]
   },
@@ -296,50 +296,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_1-dft_n-1.json
index 0a89d6f33..25ce54ee7 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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   "lumo_energy": null,
@@ -137,7 +137,7 @@
     -15.5981
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+  "lambda_ii": -27.19076419992373,
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@@ -233,78 +233,78 @@
     {
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@@ -319,38 +319,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_2-dft_n-1.json
index 381f1a5ff..19dbc81c6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -442.48481368931465,
+  "energy": -442.4848136539398,
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@@ -137,7 +137,7 @@
     -15.3214
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+  "lambda_ii": -24.994921586927312,
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@@ -233,72 +233,72 @@
     {
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@@ -313,38 +313,38 @@
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@@ -356,38 +356,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_3-dft_n-1.json
index 22c3beda3..bccadc434 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
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+  "energy": -450.4241756367816,
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@@ -137,7 +137,7 @@
     -15.782
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+  "lambda_ii": -16.846308885284724,
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@@ -233,72 +233,72 @@
     {
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@@ -313,38 +313,38 @@
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@@ -356,38 +356,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_4-dft_n-1.json
index 6071ae5e1..00c8256cb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -450.42178719021655,
+  "energy": -450.42178721742795,
   "odd_energy": 0.0,
   "homo_energy": -15.4609,
   "lumo_energy": null,
@@ -137,7 +137,7 @@
     -15.8342
    ]
   ],
-  "lambda_ii": -16.793249061271382,
+  "lambda_ii": -16.79324903013511,
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@@ -233,78 +233,78 @@
     {
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+     "Etot": -447.3942158431553
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+     "Etot": -450.4114588600503,
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-     "Etot": -450.42178554224097,
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+     "Etot": -450.42178556909266,
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      "iteration": 12,
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-     "Etot": -450.42178661381166,
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1.json
index f4953416c..2e918475a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -7.132
    ]
   ],
-  "lambda_ii": -1.6038545480263073,
+  "lambda_ii": -1.6038545479742645,
   "orbital_data": {
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     [
@@ -244,66 +244,66 @@
     {
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1_dummy.json
index f51cdd059..4e7a51179 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-pz_print.json
index a8a439637..4512c087b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -462.3685522297219,
-  "odd_energy": 1.8784246994080696,
+  "energy": -462.36855222700075,
+  "odd_energy": 1.8784247021292082,
   "homo_energy": -11.7061,
   "lumo_energy": -1.1732,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -462.36855222893024
+     "Etot": -462.36855222835425
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    "empty": [
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      "eff iteration": 1,
-     "Etot": 2.1160721242027085
+     "Etot": 2.1160721242144094
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1.json
index 46176a91c..6623cf884 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.9883
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   ],
-  "lambda_ii": 1.0361992582544741,
+  "lambda_ii": 1.0361992582741983,
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     [
@@ -244,72 +244,72 @@
     {
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+     "Etot": -463.6264198023695,
+     "delta_E": 0.0003838518506446893
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     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -463.626436919364,
-     "delta_E": 0.0001175963427366474
+     "Etot": -463.6264369193248,
+     "delta_E": 0.00011759634341336731
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     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -463.6264438758759,
-     "delta_E": 1.7116956162340765e-05
+     "Etot": -463.62644387584135,
+     "delta_E": 1.7116955388946703e-05
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -463.62644609972466,
-     "delta_E": 6.956511708775602e-06
+     "Etot": -463.6264460996912,
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -463.626447750303,
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+     "Etot": -463.6264477502679,
+     "delta_E": 2.223849914117094e-06
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    "empty": []
@@ -324,56 +324,56 @@
      ],
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1_dummy.json
index 469df8431..a36486a84 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-pz_print.json
index 43d81fb26..bcd4122cf 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -462.3685522297219,
-  "odd_energy": 1.8784246994080696,
+  "energy": -462.36855222700075,
+  "odd_energy": 1.8784247021292082,
   "homo_energy": -11.7061,
   "lumo_energy": -1.1732,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -462.36855222835425
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-final-ki_final.json
index a94abb559..6275f974d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,24 +124,24 @@
  "results": {
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     {
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@@ -602,10 +602,10 @@
       0.0,
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@@ -614,10 +614,10 @@
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+      1.0950130711120294,
+      6.771580105756473e-17
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    }
@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5727604430469219,
-   0.597455636795812,
-   0.5460726009968933,
-   0.5474439472103756,
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+   0.5481356071660702,
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+   0.5481356071660702,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_dummy.json
index bd7f02e8d..0e8e3c312 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_init.json
index 21644f5e7..3d9fe8fee 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,32 +277,32 @@
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -464.2469771423888
+     "Etot": -464.24697714238806
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -464.24697716891393,
-     "delta_E": 2.1280662216821303e-07
+     "Etot": -464.24697716891313,
+     "delta_E": 2.1280594544842193e-07
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     {
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      "eff iteration": 4,
-     "Etot": -464.2469771789376,
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+     "Etot": -464.2469771789373,
+     "delta_E": 2.652509557598466e-08
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     {
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+     "Etot": -464.2469771813974,
+     "delta_E": 1.002425024553676e-08
     }
    ],
    "empty": [
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-     "Etot": 2.115570711693112
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@@ -316,50 +316,50 @@
      ],
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@@ -372,10 +372,10 @@
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@@ -384,10 +384,10 @@
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@@ -399,50 +399,50 @@
      ],
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@@ -455,10 +455,10 @@
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@@ -467,10 +467,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-nscf.json
index 7953a6cfd..91dc7b9da 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-scf.json
index cdb0160c9..d53035221 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-input_vectors_for_ml.json
index 84b0bfc36..54aed8cd3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-ki.json
index 39f0a58a3..5b96c544f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -462.75721703445254
+     "Etot": -462.7572170344527
     }
    ],
    "empty": [
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      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 6.891977525544405
+     "Etot": 6.891977525559099
     }
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@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_1-dft_n-1.json
index a584f86e1..af90b286b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_2-dft_n-1.json
index 21b67a207..1efeb9cde 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_3-dft_n-1.json
index 2104a9358..b9266ab73 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_4-dft_n-1.json
index 1bb619a65..4473c57f6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
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@@ -137,7 +137,7 @@
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@@ -233,72 +233,72 @@
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+     "Etot": -448.885913669459,
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@@ -313,38 +313,38 @@
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@@ -356,38 +356,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1.json
index b70c97631..3f46e32ed 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -7.3961
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-  "lambda_ii": -1.7504265327368316,
+  "lambda_ii": -1.7504265327354687,
   "orbital_data": {
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     [
@@ -244,66 +244,66 @@
     {
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1_dummy.json
index 69bddef3f..26f829a09 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-pz_print.json
index 8f05ad017..33019ea0b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,7 +124,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -460.9299312825808,
+  "energy": -460.9299312798597,
   "odd_energy": 1.8272857525013455,
   "homo_energy": -11.7997,
   "lumo_energy": -1.063,
@@ -276,14 +276,14 @@
     {
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-     "Etot": -460.92993128125426
+     "Etot": -460.92993128090217
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@@ -297,50 +297,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1.json
index 89fcbaed8..8bf97889e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
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+  "lambda_ii": 0.9162148674039154,
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@@ -244,72 +244,72 @@
     {
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@@ -324,56 +324,56 @@
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1_dummy.json
index 37d659dd8..2e8c0dc11 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-pz_print.json
index 049c3a407..ccf17ca01 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,7 +124,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -460.9299312825808,
+  "energy": -460.9299312798597,
   "odd_energy": 1.8272857525013455,
   "homo_energy": -11.7997,
   "lumo_energy": -1.063,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -460.92993128125426
+     "Etot": -460.92993128090217
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    "empty": [
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+     "Etot": 2.8914591261482507
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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+      -1.6122651926662421,
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@@ -616,10 +616,10 @@
       0.0,
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-      -1.6122651926662623,
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-      1.490840233061878,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-final-ki_final.json
index f4dc510b5..d1c0cd105 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,26 +124,26 @@
  "results": {
   "energy": -462.7572170350822,
   "odd_energy": 0.0,
-  "homo_energy": -12.7253,
+  "homo_energy": -12.7323,
   "lumo_energy": -0.4488,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
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-    -21.939,
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     -0.4488,
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+    3.3211
    ]
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   "lambda_ii": null,
@@ -274,14 +274,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -462.75721703445254
+     "Etot": -462.7572170344527
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 5.744714513099566
+     "Etot": 5.744558517990292
     }
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@@ -295,50 +295,50 @@
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@@ -351,10 +351,10 @@
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@@ -378,50 +378,50 @@
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@@ -434,10 +434,10 @@
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@@ -463,50 +463,50 @@
      ],
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@@ -519,10 +519,10 @@
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@@ -531,10 +531,10 @@
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+      1.4908402330754786,
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@@ -546,50 +546,50 @@
      ],
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@@ -602,10 +602,10 @@
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@@ -614,10 +614,10 @@
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+      1.4908402330754267,
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5846514584418039,
-   0.5934639068935145,
-   0.5512413621817647,
-   0.555708725439797,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_dummy.json
index 64782b5c6..542e056ac 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_init.json
index 43df0a707..a49e807f5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -462.75721703445254
+     "Etot": -462.7572170344527
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      "eff iteration": 3,
-     "Etot": -462.757217401899,
-     "delta_E": 3.1179245597402206e-07
+     "Etot": -462.75721740190005,
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     {
      "iteration": 4,
      "eff iteration": 4,
      "Etot": -462.75721742450105,
-     "delta_E": 5.565401555440676e-08
+     "delta_E": 5.5655272319732635e-08
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      "eff iteration": 5,
-     "Etot": -462.7572174289239,
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+     "Etot": -462.7572174289215,
+     "delta_E": 2.2601087538002945e-08
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     {
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-     "Etot": -462.7572174298486,
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+     "Etot": -462.7572174298475,
+     "delta_E": 4.420333666633697e-09
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    "empty": [
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-     "Etot": 2.8900570554900127
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@@ -322,50 +322,50 @@
      ],
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@@ -378,10 +378,10 @@
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@@ -390,10 +390,10 @@
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@@ -405,50 +405,50 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-nscf.json
index d061ffed1..5d5bfd052 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-scf.json
index 246d516ec..0cd35eb89 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-input_vectors_for_ml.json
index 2a6612abf..711d428d6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-ki.json
index 3f0705923..a171ff6b6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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      "eff iteration": 1,
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+     "Etot": -465.0731105956046
     }
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    "empty": [
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      "eff iteration": 1,
-     "Etot": 6.591346344288711
+     "Etot": 6.591346344262315
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_1-dft_n-1.json
index 5680a3b27..77b15196e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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@@ -117,7 +117,7 @@
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@@ -131,13 +131,13 @@
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@@ -319,38 +319,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_2-dft_n-1.json
index b4336a3ce..7d7c94314 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
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@@ -117,27 +117,27 @@
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@@ -233,78 +233,78 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_3-dft_n-1.json
index 13c598f51..2befe0b55 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -125,19 +125,19 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_4-dft_n-1.json
index 0ea0cccd5..9f106bb02 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,9 +117,9 @@
   "__ase_objtype__": "atoms"
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@@ -127,17 +127,17 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1.json
index 6fda55ca0..8df0f418b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -119,7 +119,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -464.9990448815715,
+  "energy": -464.99904487885027,
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@@ -140,7 +140,7 @@
     -5.8785
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+  "lambda_ii": 0.32801769496871147,
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@@ -244,72 +244,72 @@
     {
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@@ -324,56 +324,56 @@
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1_dummy.json
index c81098ae0..a9439f352 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-pz_print.json
index 68b5f2895..bb9a64132 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
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+  "energy": -463.1126906243578,
+  "odd_energy": 1.9604199732800436,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.11269062348725
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@@ -297,50 +297,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1.json
index 26947df53..54b66f2ce 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -140,7 +140,7 @@
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@@ -244,72 +244,72 @@
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1_dummy.json
index 7de014ddc..2234e4583 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-pz_print.json
index 413a77d83..6cadb9306 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 1.9604200494719186,
+  "energy": -463.1126906243578,
+  "odd_energy": 1.9604199732800436,
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   "lumo_energy": -1.2792,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
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      "eff iteration": 1,
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+     "Etot": -463.11269062348725
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    "empty": [
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+     "Etot": 1.618114567835785
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@@ -297,50 +297,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-final-ki_final.json
index fbab8b543..f0be67e2e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,26 +124,26 @@
  "results": {
   "energy": -465.07311059491667,
   "odd_energy": 0.0,
-  "homo_energy": -12.3751,
+  "homo_energy": -12.3768,
   "lumo_energy": -0.3534,
   "mp1_energy": null,
   "mp2_energy": null,
   "eigenvalues": [
    [
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-    -18.5377,
-    -15.2048,
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+    -32.1081,
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+    3.2425
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-    3.2426
+    3.2425
    ]
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   "lambda_ii": null,
@@ -274,14 +274,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.073110595604
+     "Etot": -465.0731105956046
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 5.778493036697516
+     "Etot": 5.77819376326751
     }
    ]
   },
@@ -295,50 +295,50 @@
      ],
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@@ -378,50 +378,50 @@
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@@ -434,10 +434,10 @@
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@@ -446,10 +446,10 @@
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+      4.7964841381670664e-17
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@@ -463,50 +463,50 @@
      ],
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@@ -519,10 +519,10 @@
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@@ -531,10 +531,10 @@
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@@ -546,50 +546,50 @@
      ],
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@@ -643,20 +643,20 @@
  "skip_qc": false,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_dummy.json
index 67297897b..8fdffee39 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_init.json
index 0ed52b091..9839dc23c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,37 +272,37 @@
     {
      "iteration": 1,
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+     "Etot": -465.0731105956046
     },
     {
      "iteration": 2,
      "eff iteration": 2,
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+     "Etot": -465.07311074974297
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     {
      "iteration": 3,
      "eff iteration": 3,
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-     "delta_E": 1.5413869001877696e-07
+     "Etot": -465.0731107747382,
+     "delta_E": 1.541382066474984e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.0731107851411,
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+     "Etot": -465.0731107851417,
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      "iteration": 5,
      "eff iteration": 5,
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+     "Etot": -465.07311078688593,
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    "empty": [
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@@ -316,50 +316,50 @@
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@@ -372,10 +372,10 @@
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@@ -384,10 +384,10 @@
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@@ -399,50 +399,50 @@
      ],
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@@ -455,10 +455,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann.json
index ecb89554e..9e04ca443 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
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   "spreads": [
-   0.44863279,
-   0.39690039,
-   0.49604655,
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+   0.44863275,
+   0.39690038,
+   0.49604673,
+   0.50141156
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-nscf.json
index 054310f28..31e24fc9e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-scf.json
index 58b1df91f..886ef4dc3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-input_vectors_for_ml.json
index 9a76f19b0..974074b71 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-ki.json
index 7fa079f52..77de1e5a9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -464.77476943881885
+     "Etot": -464.77476943881913
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    "empty": [
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      "eff iteration": 1,
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+     "Etot": 6.587828784166815
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@@ -296,50 +296,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_1-dft_n-1.json
index b11d02353..6829fb690 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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@@ -117,7 +117,7 @@
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@@ -127,17 +127,17 @@
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@@ -319,38 +319,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_2-dft_n-1.json
index 7354212a4..926007da2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
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@@ -117,7 +117,7 @@
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@@ -125,19 +125,19 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_3-dft_n-1.json
index e9d71ee2c..822d5b133 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -15.7678
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_4-dft_n-1.json
index 88aeb9bca..9d7289d42 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -450.95157959301963,
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@@ -137,7 +137,7 @@
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@@ -233,72 +233,72 @@
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@@ -313,38 +313,38 @@
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@@ -356,38 +356,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1.json
index f50d89f3a..a41c245c5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.7317
    ]
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-  "lambda_ii": -0.8615075473895634,
+  "lambda_ii": -0.8615075474085784,
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@@ -244,72 +244,72 @@
     {
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@@ -324,56 +324,56 @@
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1_dummy.json
index 98e80ae56..8e4ebf71e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-pz_print.json
index c68f91a22..7e65190d6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -276,14 +276,14 @@
     {
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+     "Etot": -462.8921298357116
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1.json
index fdd8b2d75..93ffb4182 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -140,7 +140,7 @@
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@@ -244,66 +244,66 @@
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@@ -318,56 +318,56 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1_dummy.json
index f41608c1b..f904b3fd3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-pz_print.json
index f783afc73..c2c2da58f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -462.8921298357116
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 2.242323319733119
+     "Etot": 2.2423233197263155
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-final-ki_final.json
index 26281a446..f5d0e677c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,24 +124,24 @@
  "results": {
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   "odd_energy": 0.0,
-  "homo_energy": -12.5186,
+  "homo_energy": -12.5259,
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@@ -274,14 +274,14 @@
     {
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
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@@ -463,50 +463,50 @@
      ],
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@@ -546,50 +546,50 @@
      ],
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_dummy.json
index 84454a5c3..4849d5092 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_init.json
index 9ac359afb..6de6c8a70 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
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+     "Etot": -464.77476943881913
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+     "Etot": -464.7747698178375
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+     "Etot": -464.77476988142513,
+     "delta_E": 3.7901837993311056e-07
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     {
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+     "Etot": -464.77476990411884,
+     "delta_E": 6.358768502090231e-08
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     {
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+     "Etot": -464.77476990890864,
+     "delta_E": 2.269360480068728e-08
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     {
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+     "Etot": -464.77476991004716,
+     "delta_E": 4.7898226718362165e-09
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    "empty": [
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@@ -322,50 +322,50 @@
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@@ -378,10 +378,10 @@
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@@ -390,10 +390,10 @@
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@@ -405,50 +405,50 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann.json
index 47bb10c90..71aa4834e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann.json
@@ -150,8 +150,8 @@
    ]
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   "spreads": [
-   0.40256137,
-   0.39062936,
+   0.40256138,
+   0.39062935,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-nscf.json
index 3577bfba5..366fd6a54 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-scf.json
index 90fb2106e..1afcd1ebc 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-input_vectors_for_ml.json
index 1700da4cd..db9a48028 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-ki.json
index 643e4ab1c..e89b92920 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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      "eff iteration": 1,
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+     "Etot": -465.5622074555369
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_1-dft_n-1.json
index 972688b30..16e1c4b04 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -445.28277335816693,
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@@ -137,7 +137,7 @@
     -14.2323
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@@ -233,77 +233,77 @@
     {
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_2-dft_n-1.json
index b49cb0173..5c91bc035 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_3-dft_n-1.json
index aebe59400..4bae15ae3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -451.761117786821,
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@@ -131,13 +131,13 @@
     1.0137
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@@ -233,84 +233,84 @@
     {
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_4-dft_n-1.json
index 2c0d430b4..6fa4ef37d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -14.8838
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1.json
index 3ab4b4d06..c3315c3b4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.0923
    ]
   ],
-  "lambda_ii": -0.9032547529468068,
+  "lambda_ii": -0.9032547524079537,
   "orbital_data": {
    "charge": [
     [
@@ -244,78 +244,78 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json
index 9abc78f15..155257045 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-pz_print.json
index 259cfd001..9abe2602b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.138635715485272,
+  "energy": -463.42357174608225,
+  "odd_energy": 2.138635710042996,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.42357174566916
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1.json
index 8b16fcbcd..5a0cc8fa5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -140,7 +140,7 @@
     -5.0098
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@@ -244,78 +244,78 @@
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@@ -330,56 +330,56 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json
index 475235c41..27ba1499d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-pz_print.json
index 439b82c5d..87e86b2d1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.138635715485272,
+  "energy": -463.42357174608225,
+  "odd_energy": 2.138635710042996,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.42357174566916
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-final-ki_final.json
index 5761060f4..17aa240cb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,7 +274,7 @@
     {
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@@ -295,50 +295,50 @@
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@@ -351,10 +351,10 @@
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@@ -363,10 +363,10 @@
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@@ -378,50 +378,50 @@
      ],
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@@ -434,10 +434,10 @@
       0.0,
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@@ -463,50 +463,50 @@
      ],
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@@ -519,10 +519,10 @@
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@@ -531,10 +531,10 @@
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@@ -546,50 +546,50 @@
      ],
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@@ -614,10 +614,10 @@
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+      1.2435874792002457e-16
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5693376708479958,
-   0.5825896703689013,
-   0.5083587450305308,
-   0.5080978419160914,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_dummy.json
index 036161ba6..9f3d42f7d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_init.json
index 01584c894..5405f647b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,7 +272,7 @@
     {
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      "eff iteration": 1,
-     "Etot": -465.5622074555372
+     "Etot": -465.5622074555369
     },
     {
      "iteration": 2,
@@ -282,27 +282,27 @@
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.56220764268164,
-     "delta_E": 1.576463220375543e-07
+     "Etot": -465.5622076426808,
+     "delta_E": 1.5764661206032034e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
      "Etot": -465.56220765352833,
-     "delta_E": 2.949792561234851e-08
+     "delta_E": 2.9497152218301194e-08
     },
     {
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      "eff iteration": 5,
-     "Etot": -465.562207655462,
-     "delta_E": 1.0846754812847737e-08
+     "Etot": -465.56220765546277,
+     "delta_E": 1.0847721555404575e-08
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -0.30537526491893674
+     "Etot": -0.30537524157374624
     }
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@@ -316,50 +316,50 @@
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@@ -372,10 +372,10 @@
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@@ -399,50 +399,50 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann.json
index 6a00643d3..5a52cfe94 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann.json
@@ -150,9 +150,9 @@
    ]
   ],
   "spreads": [
-   0.45217945,
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-   0.50456692,
+   0.45217947,
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+   0.50456693,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-nscf.json
index ac0beaef9..4b5d3395e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-scf.json
index e7789ede9..95605c8c8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-input_vectors_for_ml.json
index bbc53a6fc..f40269693 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-ki.json
index c8486ad0a..7c2b316ae 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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+   "O": "O_ONCV_PBE-1.0.upf",
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   "pseudo_dir": {
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@@ -282,7 +282,7 @@
     {
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_1-dft_n-1.json
index 90d8521b1..f7ea5a8db 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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+  "lambda_ii": -24.23387815638597,
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@@ -233,77 +233,77 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_2-dft_n-1.json
index b7dc02562..73c3f743f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_3-dft_n-1.json
index 838b7d215..8e63433ce 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -452.18850611662367,
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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      "iteration": 13,
      "eff iteration": 13,
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-     "delta_E": 1.3263957298640068e-06
+     "Etot": -452.1885078192338,
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_4-dft_n-1.json
index 0dd39fa86..14dc3f22a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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@@ -233,78 +233,78 @@
     {
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1.json
index 6292f3f0c..cc01b2b6d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.7572
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   ],
-  "lambda_ii": -1.5851919678339377,
+  "lambda_ii": -1.5851919677160944,
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@@ -244,66 +244,66 @@
     {
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1_dummy.json
index 343a99d66..bcd03f559 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-pz_print.json
index 101fa2cca..fab82c3f8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 1.994945249227825,
+  "energy": -463.56750904952395,
+  "odd_energy": 1.9949452519489634,
   "homo_energy": -11.4039,
   "lumo_energy": -1.2524,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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+     "Etot": -463.5675090503617
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
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+     "Etot": 1.6285631966397252
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1.json
index ab3cf489a..8839cdc2a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.9745
    ]
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-  "lambda_ii": 0.7656445653698418,
+  "lambda_ii": 0.7656445653714163,
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     [
@@ -244,72 +244,72 @@
     {
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@@ -324,56 +324,56 @@
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1_dummy.json
index 008e15379..b5c7f8b52 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-pz_print.json
index 34d248b9d..fb1c5e6fd 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -463.56750904952395,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.5675090503617
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-final-ki_final.json
index 83cc35e48..3610dc925 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,26 +124,26 @@
  "results": {
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     {
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@@ -463,50 +463,50 @@
      ],
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@@ -519,10 +519,10 @@
       0.0,
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@@ -531,10 +531,10 @@
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@@ -546,50 +546,50 @@
      ],
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+      1.0143872513606704,
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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-   0.5721367607817264,
-   0.5269953333845487,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_dummy.json
index 1a7a99e01..94ba03c95 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_init.json
index dfa339bd3..2ef3c4ccc 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,38 +277,38 @@
     {
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      "eff iteration": 2,
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+     "Etot": -465.562454547239
     },
     {
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      "eff iteration": 3,
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-     "delta_E": 2.4455850805169977e-07
+     "Etot": -465.56245457753835,
+     "delta_E": 2.445576379833989e-07
     },
     {
      "iteration": 4,
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-     "Etot": -465.56245458916226,
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+     "Etot": -465.5624545891609,
+     "delta_E": 3.0299355191919954e-08
     },
     {
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      "eff iteration": 5,
-     "Etot": -465.56245459197913,
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+     "Etot": -465.56245459197993,
+     "delta_E": 1.162266238892156e-08
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     {
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      "eff iteration": 6,
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+     "Etot": -465.5624545926858,
+     "delta_E": 2.8190212955786593e-09
     }
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    "empty": [
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      "eff iteration": 1,
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+     "Etot": 1.6281622097447703
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@@ -322,50 +322,50 @@
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@@ -378,10 +378,10 @@
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@@ -390,10 +390,10 @@
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@@ -405,50 +405,50 @@
      ],
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@@ -461,10 +461,10 @@
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@@ -473,10 +473,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann.json
index 5a263d108..8f798ec24 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann.json
@@ -153,7 +153,7 @@
    0.42637456,
    0.41692591,
    0.5107593,
-   0.5115168
+   0.51151681
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-nscf.json
index cc394201d..f880a2c7f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-scf.json
index 9048347b4..b0ea031c8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-input_vectors_for_ml.json
index c18de086f..bf86d9059 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-ki.json
index eb6689dcf..2caa4841d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 3.635519641688433
+     "Etot": 3.635519641649249
     }
    ]
   },
@@ -296,50 +296,50 @@
      ],
      "complex128",
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+      -19.05978596988161,
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+      -3.3428931427563295,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_1-dft_n-1.json
index 9e94f0235..97666fcd2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_2-dft_n-1.json
index 1345a1b07..468c5e82a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,90 +233,90 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_3-dft_n-1.json
index 35af8f115..99506eb3c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -125,19 +125,19 @@
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@@ -233,90 +233,90 @@
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+     "Etot": -451.3651102016493,
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_4-dft_n-1.json
index 539577c3a..a1cae5b1c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,90 +233,90 @@
     {
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1.json
index 509e24c68..f57d614ef 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -140,7 +140,7 @@
     -4.3016
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+  "lambda_ii": 0.6668952188963714,
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@@ -244,90 +244,90 @@
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     {
      "iteration": 13,
      "eff iteration": 13,
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+     "Etot": -465.42789533971745,
+     "delta_E": 6.783271925971455e-06
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     {
      "iteration": 14,
      "eff iteration": 14,
-     "Etot": -465.42789726725846,
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     {
      "iteration": 15,
      "eff iteration": 15,
-     "Etot": -465.4278994213793,
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+     "Etot": -465.4278994213227,
+     "delta_E": 1.9274907296680624e-06
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    "empty": []
@@ -342,56 +342,56 @@
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@@ -403,38 +403,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json
index 234ac9dae..86c916133 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-pz_print.json
index 18d6c1f98..778426c89 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -462.8484052668224,
-  "odd_energy": 2.2298475231684507,
+  "energy": -462.8484052831492,
+  "odd_energy": 2.229847504120482,
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   "lumo_energy": -1.8673,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
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+     "Etot": -462.8484052842948
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1.json
index 1125e5b72..1c9a4a5f2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.7558
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-  "lambda_ii": -2.0973946300055832,
+  "lambda_ii": -2.097394632650633,
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     [
@@ -244,66 +244,66 @@
     {
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json
index f036b6933..1b9d4feb9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-pz_print.json
index 68ac00896..9dbfa08fa 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -462.8484052668224,
-  "odd_energy": 2.2298475231684507,
+  "energy": -462.8484052831492,
+  "odd_energy": 2.229847504120482,
   "homo_energy": -11.2647,
   "lumo_energy": -1.8673,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -462.8484052842948
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+     "Etot": -2.950481047633205
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@@ -297,50 +297,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-final-ki_final.json
index 71931d535..993b10085 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -281,7 +281,7 @@
     {
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@@ -446,10 +446,10 @@
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-      0.12912642140569933,
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@@ -463,50 +463,50 @@
      ],
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@@ -519,10 +519,10 @@
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@@ -531,10 +531,10 @@
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@@ -546,50 +546,50 @@
      ],
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@@ -602,10 +602,10 @@
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@@ -614,10 +614,10 @@
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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-   0.5519441579395965,
-   0.4925021331405113,
-   0.4929711612278626,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_dummy.json
index d117447f4..4e63dd656 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_init.json
index 2a15c40d7..82d6b2433 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,38 +277,38 @@
     {
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      "eff iteration": 2,
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+     "Etot": -465.07825312714175
     },
     {
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      "eff iteration": 3,
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+     "Etot": -465.0782531791452,
+     "delta_E": 3.385800221541593e-07
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     {
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+     "Etot": -465.0782531954633,
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     {
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+     "Etot": -465.0782531995597,
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     {
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+     "Etot": -465.07825320041735,
+     "delta_E": 4.096571584367206e-09
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    "empty": [
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@@ -322,50 +322,50 @@
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@@ -405,50 +405,50 @@
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@@ -461,10 +461,10 @@
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@@ -473,10 +473,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann.json
index 95490eb8b..8d9ca86cc 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann.json
@@ -141,7 +141,7 @@
    [
     2.813174,
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-    2.890779
+    2.890778
    ],
    [
     3.007338,
@@ -152,8 +152,8 @@
   "spreads": [
    0.56943377,
    0.45478616,
-   0.50789833,
-   0.50824865
+   0.50789837,
+   0.50824861
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-nscf.json
index 849da6950..6cdc22c43 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-scf.json
index e9b9652d4..5d8826e0e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-input_vectors_for_ml.json
index 9fda4c273..79dcbc863 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-ki.json
index 0395afeb3..fd1b7306e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.13384949780357
+     "Etot": -465.13384949780414
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 6.265255191186752
+     "Etot": 6.26525519121478
     }
    ]
   },
@@ -296,50 +296,50 @@
      ],
      "complex128",
      [
-      -24.535259485569366,
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-      -3.9111581655088252,
-      2.5798234800171416e-07,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_1-dft_n-1.json
index cd4331903..3f617ede3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_2-dft_n-1.json
index 3b9606b2f..de1043edb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_3-dft_n-1.json
index 455e61fec..19f13937f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -451.5973195936284,
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@@ -137,7 +137,7 @@
     -15.1796
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+  "lambda_ii": -16.34518546037393,
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_4-dft_n-1.json
index 80a69028f..cfa286c2b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -15.1697
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1.json
index a75bed415..060458394 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -140,7 +140,7 @@
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+  "lambda_ii": -1.466194357927198,
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@@ -244,66 +244,66 @@
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json
index 8e176c143..16ebcf77f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-pz_print.json
index 0aa69e4a0..51ebf34e1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.000558106002976,
+  "energy": -463.1332914025205,
+  "odd_energy": 2.0005580951184228,
   "homo_energy": -11.4849,
   "lumo_energy": -1.3819,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.13329139213556
+     "Etot": -463.1332914021252
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    ],
    "empty": [
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      "eff iteration": 1,
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+     "Etot": 0.5394626526301736
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1.json
index 2d8dffe55..30e8ebf70 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.1344
    ]
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-  "lambda_ii": 1.1033792165092646,
+  "lambda_ii": 1.1033792163612302,
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     [
@@ -244,84 +244,84 @@
     {
      "iteration": 1,
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@@ -336,56 +336,56 @@
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@@ -397,38 +397,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json
index 639e7290f..d3a821bbb 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-pz_print.json
index c3eb22717..7b3d71955 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.000558106002976,
+  "energy": -463.1332914025205,
+  "odd_energy": 2.0005580951184228,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.1332914021252
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-final-ki_final.json
index 78a56036f..0218200c9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,7 +274,7 @@
     {
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@@ -295,50 +295,50 @@
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@@ -463,50 +463,50 @@
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+      2.230514086043233e-07,
+      -10.634241457120908,
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@@ -519,10 +519,10 @@
       0.0,
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       0.0,
-      -0.1071274054986724,
-      5.766277236389055e-17,
-      -1.4972995231871797,
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+      -1.4972995231878599,
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       0.0,
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@@ -531,10 +531,10 @@
       0.0,
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-      -1.4972995231871797,
-      3.0198323666527373e-06,
-      0.3768587318017642,
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+      3.0198357428696006e-06,
+      0.37685873182172047,
+      -1.132684269510804e-18
      ]
     ]
    },
@@ -546,50 +546,50 @@
      ],
      "complex128",
      [
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-      1.2471788144661982e-15,
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@@ -602,10 +602,10 @@
       0.0,
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@@ -614,10 +614,10 @@
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+      0.37685873182169166,
+      6.689747369970265e-17
      ]
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    }
@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5654980016740737,
-   0.5895475862913334,
-   0.5233066591052125,
-   0.5229110851757951,
-   0.45420440637002096,
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+   0.5233066654036257,
+   0.522911089843634,
+   0.4542044063756463,
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+   0.522911089843634,
+   0.4542044063756463,
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   ]
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_dummy.json
index 0bcbbc50e..42065761d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_init.json
index 408f6a9bd..f627d9bef 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.13384949780357
+     "Etot": -465.13384949780414
     },
     {
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      "eff iteration": 2,
-     "Etot": -465.13384979052597
+     "Etot": -465.13384979052546
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.13384984612026,
-     "delta_E": 2.9272229895040026e-07
+     "Etot": -465.1338498461213,
+     "delta_E": 2.927215255563665e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.1338498678052,
-     "delta_E": 5.55943675386538e-08
+     "Etot": -465.1338498678055,
+     "delta_E": 5.559581765248946e-08
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     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -465.13384987200044,
-     "delta_E": 2.1684905616939923e-08
+     "Etot": -465.133849872001,
+     "delta_E": 2.1684035548638796e-08
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -465.13384987295495,
-     "delta_E": 4.195082650903438e-09
+     "Etot": -465.1338498729556,
+     "delta_E": 4.1955660221817206e-09
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": 0.5379850001504871
+     "Etot": 0.537985005143504
     }
    ]
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@@ -322,50 +322,50 @@
      ],
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@@ -378,10 +378,10 @@
       0.0,
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@@ -390,10 +390,10 @@
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+      3.0199656562603824e-06,
+      0.3764972804816877,
+      4.523839728162326e-16
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    },
@@ -405,50 +405,50 @@
      ],
      "complex128",
      [
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-      2.2201726213330276e-07,
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@@ -461,10 +461,10 @@
       0.0,
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-      1.0621725241501204e-16,
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@@ -473,10 +473,10 @@
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+      0.37649728048165554,
+      3.100902469813699e-16
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann.json
index bd4754741..df84da528 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann.json
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.39276353,
-   0.48455473,
-   0.50551354,
-   0.50183505
+   0.39276351,
+   0.48455471,
+   0.50551356,
+   0.50183506
   ]
  },
  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-nscf.json
index d997c996c..a1887a105 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-scf.json
index 359826068..ae5f041e4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-input_vectors_for_ml.json
index 5c1d1b682..991e4b165 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
     "float64",
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-ki.json
index 03e92fafa..351e3f870 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 6.9894438406686845
+     "Etot": 6.989443840691814
     }
    ]
   },
@@ -296,50 +296,50 @@
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@@ -379,50 +379,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_1-dft_n-1.json
index 11e34e855..3fc8e59e6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -435.62476561981913,
   "odd_energy": 0.0,
   "homo_energy": 2.1875,
   "lumo_energy": null,
@@ -137,7 +137,7 @@
     -16.3624
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+  "lambda_ii": -29.408821622051832,
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@@ -233,78 +233,78 @@
     {
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@@ -319,38 +319,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_2-dft_n-1.json
index 349f1102a..ed430b09a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -437.7399380719427,
+  "energy": -437.73995123953136,
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@@ -125,19 +125,19 @@
   "mp2_energy": null,
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+    -31.012,
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@@ -233,72 +233,72 @@
     {
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@@ -313,38 +313,38 @@
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@@ -356,38 +356,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_3-dft_n-1.json
index 44295bd19..c25fcdfc2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -16.3419
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@@ -233,72 +233,72 @@
     {
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@@ -313,38 +313,38 @@
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@@ -356,38 +356,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_4-dft_n-1.json
index 4aa28215b..c334571f5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -447.19884535001637,
+  "energy": -447.1988460166953,
   "odd_energy": 0.0,
   "homo_energy": -15.7305,
   "lumo_energy": null,
@@ -137,7 +137,7 @@
     -16.2947
    ]
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+  "lambda_ii": -17.242485415137992,
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@@ -233,78 +233,78 @@
     {
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1.json
index 2fc2a5012..764ed8656 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -140,7 +140,7 @@
     -7.4851
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+  "lambda_ii": -1.742585913365347,
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@@ -244,66 +244,66 @@
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@@ -318,56 +318,56 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json
index db9608ed3..6e9841af7 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-pz_print.json
index 515263705..71559f89e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -459.4733215562451,
-  "odd_energy": 1.7950752265277803,
+  "energy": -459.4733215589663,
+  "odd_energy": 1.795075223806642,
   "homo_energy": -11.916,
   "lumo_energy": -1.0567,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -459.4733215554435
+     "Etot": -459.4733215601579
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 2.973815248903547
+     "Etot": 2.9738152489234118
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1.json
index abc6595ef..821a244b2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.6099
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   ],
-  "lambda_ii": 0.9781106484237011,
+  "lambda_ii": 0.9781106525378396,
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     [
@@ -244,72 +244,72 @@
     {
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+     "delta_E": 8.849140454748174e-05
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     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -460.5891816555614,
-     "delta_E": 5.561331849632174e-05
+     "Etot": -460.5891816559546,
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     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -460.5891889201149,
-     "delta_E": 1.99845147981421e-05
+     "Etot": -460.5891889205084,
+     "delta_E": 1.9984512381285763e-05
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -460.58919269748355,
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -460.58919361502745,
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+     "Etot": -460.5891936154212,
+     "delta_E": 3.7773691433697638e-06
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    "empty": []
@@ -324,56 +324,56 @@
      ],
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json
index 7cdf08783..ed2b5ead6 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-pz_print.json
index 6975bff1e..16aaa3a0e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -459.4733215562451,
-  "odd_energy": 1.7950752265277803,
+  "energy": -459.4733215589663,
+  "odd_energy": 1.795075223806642,
   "homo_energy": -11.916,
   "lumo_energy": -1.0567,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
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+     "Etot": -459.4733215601579
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+     "Etot": 2.9738152489234118
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-final-ki_final.json
index b739e62de..e8ba3f596 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
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+      1.6719323515794247e-06,
       0.0,
       0.0,
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@@ -614,10 +614,10 @@
       0.0,
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+      1.499034985765611,
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    }
@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
-   0.5830439250785282,
-   0.5973050257804516,
-   0.5593437258414149,
-   0.5585265641448023,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_dummy.json
index 63d407bd0..2e05b1040 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_init.json
index faffa9d8c..8bbfd0c2a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -277,38 +277,38 @@
     {
      "iteration": 2,
      "eff iteration": 2,
-     "Etot": -461.26839700333585
+     "Etot": -461.26839700333556
     },
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -461.2683970469274,
-     "delta_E": 2.202990703317914e-07
+     "Etot": -461.2683970469282,
+     "delta_E": 2.2029868363476908e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
      "Etot": -461.2683970657077,
-     "delta_E": 4.35916786506624e-08
+     "delta_E": 4.3592838741729295e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
-     "Etot": -461.26839706913137,
-     "delta_E": 1.878023093083023e-08
+     "Etot": -461.2683970691308,
+     "delta_E": 1.8779457536784815e-08
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -461.26839706983014,
-     "delta_E": 3.4235254163349752e-09
+     "Etot": -461.26839706982986,
+     "delta_E": 3.423138719312403e-09
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": 2.97253572502439
+     "Etot": 2.9725357121427933
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@@ -322,50 +322,50 @@
      ],
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@@ -378,10 +378,10 @@
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@@ -390,10 +390,10 @@
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+      1.4987547059558914,
+      8.658621924815884e-17
      ]
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@@ -405,50 +405,50 @@
      ],
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@@ -461,10 +461,10 @@
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@@ -473,10 +473,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann.json
index 9b341c5f9..8f1275a8c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann.json
@@ -153,7 +153,7 @@
    0.33179808,
    0.37480723,
    0.49753491,
-   0.49113237
+   0.49113238
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  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-nscf.json
index 760b9e9c4..8226e08bd 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-scf.json
index aadaa2867..b71e1f2ba 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-input_vectors_for_ml.json
index 4c63d0b15..dcd8a48b2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-ki.json
index e3949ffe5..94fa5902a 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.22544606834737
+     "Etot": -465.22544606834754
     }
    ],
    "empty": [
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      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 4.023553793748728
+     "Etot": 4.023553793762605
     }
    ]
   },
@@ -296,50 +296,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_1-dft_n-1.json
index 105258e75..2b49d7717 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
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+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_2-dft_n-1.json
index 457d27047..112959a8c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
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@@ -137,7 +137,7 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_3-dft_n-1.json
index d7be4a5b4..497571ac9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -13.6935
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@@ -233,90 +233,90 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_4-dft_n-1.json
index 2dbfb3133..2983350b4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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+  "energy": -451.30320292658325,
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@@ -137,7 +137,7 @@
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+  "lambda_ii": -16.438808402809855,
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@@ -233,90 +233,90 @@
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@@ -331,38 +331,38 @@
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@@ -374,38 +374,38 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1.json
index 7fb18c880..276fa9463 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.4956
    ]
   ],
-  "lambda_ii": -1.8488463859989144,
+  "lambda_ii": -1.8488463859934976,
   "orbital_data": {
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@@ -244,66 +244,66 @@
     {
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@@ -318,56 +318,56 @@
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@@ -379,38 +379,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1_dummy.json
index a2dada96d..9a8774423 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-pz_print.json
index dd8e38842..80dfc6a66 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -276,14 +276,14 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1.json
index 31e17c9e7..73c3a543b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
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@@ -140,7 +140,7 @@
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+  "lambda_ii": 0.5922249230034335,
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@@ -244,84 +244,84 @@
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@@ -336,56 +336,56 @@
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@@ -397,38 +397,38 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1_dummy.json
index fbe98ec67..23c46a113 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-pz_print.json
index 763f7a018..e8954e6cc 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -462.9821706774135
+     "Etot": -462.9821706772053
     }
    ],
    "empty": [
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      "eff iteration": 1,
-     "Etot": -2.465432734345974
+     "Etot": -2.46543273432747
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-final-ki_final.json
index 3d33d2779..335efb87e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -281,7 +281,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": 3.418667438712441
+     "Etot": 3.418667438712714
     }
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@@ -295,50 +295,50 @@
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@@ -378,50 +378,50 @@
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@@ -463,50 +463,50 @@
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@@ -546,50 +546,50 @@
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_dummy.json
index c97d1717e..95556c215 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_init.json
index 9d0e186e6..aabc28a66 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,7 +272,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.22544606834737
+     "Etot": -465.22544606834754
     },
     {
      "iteration": 2,
@@ -282,33 +282,33 @@
     {
      "iteration": 3,
      "eff iteration": 3,
-     "Etot": -465.2254465017068,
-     "delta_E": 3.5702498676630434e-07
+     "Etot": -465.22544650170573,
+     "delta_E": 3.5702460006927386e-07
     },
     {
      "iteration": 4,
      "eff iteration": 4,
-     "Etot": -465.22544652891145,
-     "delta_E": 7.633447565485143e-08
+     "Etot": -465.22544652891173,
+     "delta_E": 7.633341223803805e-08
     },
     {
      "iteration": 5,
      "eff iteration": 5,
      "Etot": -465.2254465347442,
-     "delta_E": 2.7204715593402784e-08
+     "delta_E": 2.7205972358726755e-08
     },
     {
      "iteration": 6,
      "eff iteration": 6,
-     "Etot": -465.2254465361303,
-     "delta_E": 5.8328412163492495e-09
+     "Etot": -465.2254465361306,
+     "delta_E": 5.8326478678378276e-09
     }
    ],
    "empty": [
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -2.4672324143239686
+     "Etot": -2.467232405241625
     }
    ]
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@@ -322,50 +322,50 @@
      ],
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@@ -378,10 +378,10 @@
       0.0,
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@@ -390,10 +390,10 @@
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      ]
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@@ -405,50 +405,50 @@
      ],
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@@ -461,10 +461,10 @@
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@@ -473,10 +473,10 @@
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      ]
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-nscf.json
index ee42cc360..70229fdca 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-scf.json
index 161285739..d24978797 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-input_vectors_for_ml.json
index a29db1ac7..693a55a5b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
     ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-ki.json
index 4f5abe59f..94903de35 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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      "eff iteration": 1,
-     "Etot": -465.48074739044694
+     "Etot": -465.4807473904472
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    "empty": [
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      "eff iteration": 1,
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+     "Etot": 6.252571580229061
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@@ -296,50 +296,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_1-dft_n-1.json
index dca9fa386..e6a10efe8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
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@@ -126,18 +126,18 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_2-dft_n-1.json
index 27aae5d56..e541eca64 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,9 +117,9 @@
   "__ase_objtype__": "atoms"
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@@ -128,16 +128,16 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_3-dft_n-1.json
index 5a5c22bf2..b44d7036c 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -15.1
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_4-dft_n-1.json
index 50c8e13b1..91f0acb7b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1.json
index 03b3760a8..b2d531caa 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.6683
    ]
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-  "lambda_ii": -1.4760970257083967,
+  "lambda_ii": -1.4760970257598527,
   "orbital_data": {
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     [
@@ -244,72 +244,72 @@
     {
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+     "Etot": -466.54517354833087
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@@ -324,56 +324,56 @@
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1_dummy.json
index 00843accf..4b0d46abd 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-pz_print.json
index 0109e8914..a0570589f 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,7 +124,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.46922131875266,
+  "energy": -463.46922132147375,
   "odd_energy": 2.011526070604165,
   "homo_energy": -11.4436,
   "lumo_energy": -1.3614,
@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.4692213204499
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@@ -297,50 +297,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1.json
index ed4483824..1b60296d2 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.2326
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+  "lambda_ii": 1.0456481762912824,
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@@ -244,84 +244,84 @@
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@@ -336,56 +336,56 @@
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@@ -397,38 +397,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1_dummy.json
index 53548974a..03a890017 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-pz_print.json
index 53c3de84e..9d8c05a47 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,7 +124,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.46922131875266,
+  "energy": -463.46922132147375,
   "odd_energy": 2.011526070604165,
   "homo_energy": -11.4436,
   "lumo_energy": -1.3614,
@@ -276,14 +276,14 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -463.4692213200619
+     "Etot": -463.4692213204499
     }
    ],
    "empty": [
     {
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      "eff iteration": 1,
-     "Etot": 0.6430167885966869
+     "Etot": 0.6430167885991358
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-final-ki_final.json
index bc5d877dd..6013f91b7 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,24 +124,24 @@
  "results": {
   "energy": -465.4807473893568,
   "odd_energy": 0.0,
-  "homo_energy": -12.0239,
+  "homo_energy": -12.0349,
   "lumo_energy": -0.4613,
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   "mp2_energy": null,
   "eigenvalues": [
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     3.2348
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@@ -274,7 +274,7 @@
     {
      "iteration": 1,
      "eff iteration": 1,
-     "Etot": -465.48074739044694
+     "Etot": -465.4807473904472
     }
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@@ -295,50 +295,50 @@
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@@ -351,10 +351,10 @@
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@@ -378,50 +378,50 @@
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@@ -463,50 +463,50 @@
      ],
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@@ -546,50 +546,50 @@
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@@ -643,20 +643,20 @@
  "skip_qc": false,
  "_alphas": [
   [
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_dummy.json
index 1e0976be1..9cb87ae4e 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_init.json
index 72c26ee13..9671bf801 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
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+     "Etot": -465.4807473904472
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     {
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+     "Etot": -465.4807476233459
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     {
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+     "Etot": -465.480747653987,
+     "delta_E": 2.3289862607434013e-07
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     {
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+     "Etot": -465.4807476650599,
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     {
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     {
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+     "Etot": -465.4807476684322,
+     "delta_E": 2.6972117334240944e-09
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    "empty": [
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@@ -322,50 +322,50 @@
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@@ -378,10 +378,10 @@
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@@ -390,10 +390,10 @@
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+      0.4736966046679132,
+      3.9293794638350545e-16
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@@ -405,50 +405,50 @@
      ],
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@@ -461,10 +461,10 @@
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@@ -473,10 +473,10 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann.json
index 331422049..0d132e201 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann.json
@@ -150,9 +150,9 @@
    ]
   ],
   "spreads": [
-   0.40756915,
+   0.40756914,
    0.47490349,
-   0.50612569,
+   0.50612568,
    0.50569856
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-nscf.json
index 2c1ef08cd..8816d6588 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-scf.json
index 84e0b12ce..aa54d5635 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-input_vectors_for_ml.json
index 7f356588d..d13611fd9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-ki.json
index 5e0f01be7..4475e7f88 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -275,14 +275,14 @@
     {
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      "eff iteration": 1,
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+     "Etot": -465.67558300833457
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@@ -296,50 +296,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_1-dft_n-1.json
index 1fbbb47ba..062642574 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -137,7 +137,7 @@
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_2-dft_n-1.json
index 5230ebcf9..3ddbd705d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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@@ -117,7 +117,7 @@
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@@ -137,7 +137,7 @@
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_3-dft_n-1.json
index d3f51ba4e..bd9817b5d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
     -14.8365
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+  "lambda_ii": -16.53253578369232,
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@@ -233,84 +233,84 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_4-dft_n-1.json
index d9809c160..0ea6fec14 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,84 +233,84 @@
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1.json
index 6cc9a2413..05f7ff0b9 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.9676
    ]
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-  "lambda_ii": -0.8432015011802068,
+  "lambda_ii": -0.8432015016164044,
   "orbital_data": {
    "charge": [
     [
@@ -244,78 +244,78 @@
     {
      "iteration": 1,
      "eff iteration": 1,
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1_dummy.json
index 80662e018..e3aee149b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-pz_print.json
index 69441b37e..cd6261e8b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.1304556959391685,
+  "energy": -463.5451273189408,
+  "odd_energy": 2.1304556904968917,
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@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.54512731797155
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1.json
index 0710e8ea2..63350b1e4 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -140,7 +140,7 @@
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@@ -244,78 +244,78 @@
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@@ -330,56 +330,56 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1_dummy.json
index 67aa77c9a..ffd329a85 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-pz_print.json
index 91da3c576..90adeb542 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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-  "odd_energy": 2.1304556959391685,
+  "energy": -463.5451273189408,
+  "odd_energy": 2.1304556904968917,
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   "lumo_energy": -1.5077,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.54512731797155
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-final-ki_final.json
index ecb3b7e85..c1327d304 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -274,14 +274,14 @@
     {
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@@ -295,50 +295,50 @@
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@@ -463,50 +463,50 @@
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@@ -546,50 +546,50 @@
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@@ -643,20 +643,20 @@
  "skip_qc": false,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_dummy.json
index c7bcedc5b..cb85d5230 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_init.json
index 90d7606b7..0253bb234 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -272,43 +272,43 @@
     {
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+     "Etot": -465.67558300833457
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+     "Etot": -465.6755832378364
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+     "Etot": -465.67558327281125,
+     "delta_E": 2.2950197610108513e-07
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+     "Etot": -465.67558328774294,
+     "delta_E": 1.2066493896740472e-08
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+     "Etot": -465.6755832884629,
+     "delta_E": 2.865134915537259e-09
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    "empty": [
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@@ -322,50 +322,50 @@
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@@ -405,50 +405,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-nscf.json
index e06c76cfc..e7e145226 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-scf.json
index 8ee769af4..051d985f1 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-input_vectors_for_ml.json
index b075153ea..2932b9717 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-ki.json
index e9f48008d..76f43a8fa 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-ki.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-ki.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -282,7 +282,7 @@
     {
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+     "Etot": 6.241017253469899
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@@ -296,50 +296,50 @@
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@@ -464,50 +464,50 @@
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@@ -547,50 +547,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_1-dft_n-1.json
index 6aa4d600b..54c12f259 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_1-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_1-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -445.2841438459097,
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@@ -127,17 +127,17 @@
    [
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     [
@@ -233,78 +233,78 @@
     {
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_2-dft_n-1.json
index 1045b2dd3..6229cff80 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_2-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_2-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
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@@ -137,7 +137,7 @@
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@@ -233,78 +233,78 @@
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_3-dft_n-1.json
index d5bc9b857..625da9b53 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_3-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_3-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
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@@ -117,27 +117,27 @@
   "__ase_objtype__": "atoms"
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@@ -233,84 +233,84 @@
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      "iteration": 13,
      "eff iteration": 13,
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@@ -325,38 +325,38 @@
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@@ -368,38 +368,38 @@
      ],
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_4-dft_n-1.json
index d0008d0f2..b10001c0d 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_4-dft_n-1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_4-dft_n-1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -117,7 +117,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -451.9136436152668,
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   "lumo_energy": null,
@@ -137,7 +137,7 @@
     -15.0145
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+  "lambda_ii": -16.635087717496816,
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@@ -233,78 +233,78 @@
     {
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@@ -319,38 +319,38 @@
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@@ -362,38 +362,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1.json
index 872d398a1..4f8118293 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -6.38
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   ],
-  "lambda_ii": -1.2480951741884587,
+  "lambda_ii": -1.2480951742176323,
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     [
@@ -244,72 +244,72 @@
     {
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     {
      "iteration": 7,
      "eff iteration": 7,
-     "Etot": -466.81079638701806,
-     "delta_E": 0.00046362387170647044
+     "Etot": -466.8107963869386,
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     {
      "iteration": 8,
      "eff iteration": 8,
-     "Etot": -466.81086426513207,
-     "delta_E": 0.00018818173604029137
+     "Etot": -466.8108642650548,
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     {
      "iteration": 9,
      "eff iteration": 9,
-     "Etot": -466.8108721159301,
-     "delta_E": 6.787811410658249e-05
+     "Etot": -466.8108721158534,
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     {
      "iteration": 10,
      "eff iteration": 10,
-     "Etot": -466.8108739539037,
-     "delta_E": 7.850798071018675e-06
+     "Etot": -466.8108739538259,
+     "delta_E": 7.85079845771557e-06
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     {
      "iteration": 11,
      "eff iteration": 11,
-     "Etot": -466.81087543859,
-     "delta_E": 1.8379734624861689e-06
+     "Etot": -466.81087543851186,
+     "delta_E": 1.8379725924178707e-06
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     {
      "iteration": 12,
      "eff iteration": 12,
-     "Etot": -466.81087586452924,
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+     "Etot": -466.81087586445335,
+     "delta_E": 1.4846859991186398e-06
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    "empty": []
@@ -324,56 +324,56 @@
      ],
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@@ -385,38 +385,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1_dummy.json
index 44ab22d7b..909719af8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-pz_print.json
index b82976a03..a3040d6d3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.76815175851675,
-  "odd_energy": 2.044637636247117,
+  "energy": -463.7681517694013,
+  "odd_energy": 2.0446376226414253,
   "homo_energy": -11.4485,
   "lumo_energy": -1.3854,
   "mp1_energy": null,
@@ -276,14 +276,14 @@
     {
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+     "Etot": -463.768151770646
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+     "Etot": 0.6574081096514531
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@@ -297,50 +297,50 @@
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@@ -380,50 +380,50 @@
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@@ -465,50 +465,50 @@
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@@ -548,50 +548,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1.json
index 12d165970..99a714284 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1.json
@@ -12,8 +12,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
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   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -140,7 +140,7 @@
     -5.3921
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+  "lambda_ii": 0.8050235204311857,
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@@ -244,78 +244,78 @@
     {
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@@ -330,56 +330,56 @@
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@@ -391,38 +391,38 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1_dummy.json
index 40f809ce1..fe5cf6bc3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-pz_print.json
index 693399b92..76df04a4b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-pz_print.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-pz_print.json
@@ -13,8 +13,8 @@
   "neldw": 4,
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   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -124,8 +124,8 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
-  "energy": -463.76815175851675,
-  "odd_energy": 2.044637636247117,
+  "energy": -463.7681517694013,
+  "odd_energy": 2.0446376226414253,
   "homo_energy": -11.4485,
   "lumo_energy": -1.3854,
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@@ -276,14 +276,14 @@
     {
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-     "Etot": -463.7681517579774
+     "Etot": -463.768151770646
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+     "Etot": 0.6574081096514531
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@@ -297,50 +297,50 @@
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-final-ki_final.json
index 51be4cdcc..a5f015b24 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-final-ki_final.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-final-ki_final.json
@@ -14,8 +14,8 @@
   "neldw": 4,
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   "pseudopotentials": {
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-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -281,7 +281,7 @@
     {
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@@ -295,50 +295,50 @@
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@@ -463,50 +463,50 @@
      ],
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@@ -546,50 +546,50 @@
      ],
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@@ -643,20 +643,20 @@
  "skip_qc": false,
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_dummy.json
index bd8e82803..d683342e5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_dummy.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_dummy.json
@@ -12,8 +12,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_init.json
index 9bd9c2906..f45dc4bf8 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_init.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_init.json
@@ -13,8 +13,8 @@
   "neldw": 4,
   "ecutwfc": 50.0,
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
@@ -120,7 +120,7 @@
   "__ase_objtype__": "atoms"
  },
  "results": {
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+  "energy": -465.81278978660777,
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   "homo_energy": -7.1616,
   "lumo_energy": -1.3858,
@@ -282,33 +282,33 @@
     {
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      "eff iteration": 3,
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+     "Etot": -465.8127897596375,
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+     "Etot": -465.8127897821653,
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+     "Etot": -465.8127897866919,
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     {
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+     "Etot": -465.81278978775066,
+     "delta_E": 4.526578673624354e-09
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    "empty": [
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@@ -322,50 +322,50 @@
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@@ -405,50 +405,50 @@
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+      1.3159602532408633e-05,
       0.0,
       0.0,
       0.0,
@@ -473,10 +473,10 @@
       0.0,
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+      0.5196203520651923,
+      4.16707614566185e-16
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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann.json
index 2f7295033..2b796cbd5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann.json
@@ -129,7 +129,7 @@
   "Im/Re ratio": [],
   "centers": [
    [
-    3.173765,
+    3.173766,
     -3.385345,
     -3.420923
    ],
@@ -150,10 +150,10 @@
    ]
   ],
   "spreads": [
-   0.44419225,
+   0.44419224,
    0.46440436,
-   0.50746321,
-   0.5012729
+   0.50746319,
+   0.50127293
   ]
  },
  "_directory": {
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-nscf.json
index 7f5135cf9..643936da5 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-nscf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-nscf.json
@@ -17,8 +17,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-scf.json
index b72e9de44..def57092b 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-scf.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-scf.json
@@ -13,8 +13,8 @@
    1
   ],
   "pseudopotentials": {
-   "H": "H_ONCV_PBE-1.0.upf",
-   "O": "O_ONCV_PBE-1.0.upf"
+   "O": "O_ONCV_PBE-1.0.upf",
+   "H": "H_ONCV_PBE-1.0.upf"
   },
   "pseudo_dir": {
    "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe"
diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-input_vectors_for_ml.json
index 6aead61e2..3c5f631a3 100644
--- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-input_vectors_for_ml.json
+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-input_vectors_for_ml.json
@@ -7,447 +7,447 @@
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diff --git a/tests/tutorials/test_tutorial_4.py b/tests/tutorials/test_tutorial_4.py
index 1c364a799..a2af9d9ff 100644
--- a/tests/tutorials/test_tutorial_4.py
+++ b/tests/tutorials/test_tutorial_4.py
@@ -18,4 +18,10 @@ def test_run(tutorial_patch):
 @pytest.mark.tutorials
 def test_plot():
     with chdir(tutorial_dir):
-        exec(open('plot.py', 'r').read())
+        exec(open('plot.py', 'r').read(), globals())
+
+
+@pytest.mark.tutorials
+def test_custom_convergence(tutorial_patch):
+    with chdir(tutorial_dir):
+        exec(open('custom_convergence.py', 'r').read(), globals())
diff --git a/tests/workflows/test_convergence.py b/tests/workflows/test_convergence.py
index 6e02f5bf9..a8fafbd53 100644
--- a/tests/workflows/test_convergence.py
+++ b/tests/workflows/test_convergence.py
@@ -9,9 +9,11 @@ def test_convergence_h2o(water, workflow_patch, tmp_path, sys2file):
             "functional": "dft",
             "task": "convergence",
             "keep_tmpdirs": False,
-            "convergence_observable": "homo energy",
-            "convergence_threshold": "0.1 eV",
-            "convergence_parameters": ["ecutwfc", "cell_size"]}
+            "converge": True}
 
-        wf = workflows.ConvergenceWorkflow(parameters=parameters, **water)
+        subwf = workflows.DFTCPWorkflow(parameters=parameters, **water)
+        wf = workflows.ConvergenceWorkflowFactory(subworkflow=subwf,
+                                                  observable='homo energy',
+                                                  threshold=0.1,
+                                                  variables=['ecutwfc', 'celldm1'])
         wf.run()
diff --git a/tutorials/tutorial_4/convergence.png b/tutorials/tutorial_4/convergence.png
index 56739fdc444e162b0b2f5b101de6ffea557e5d8c..cd14ae33634437e382e6ab01b7119ec66c23e573 100644
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diff --git a/tutorials/tutorial_4/custom_convergence.py b/tutorials/tutorial_4/custom_convergence.py
new file mode 100644
index 000000000..b7a0c9f5a
--- /dev/null
+++ b/tutorials/tutorial_4/custom_convergence.py
@@ -0,0 +1,42 @@
+'''
+A simple script that converges the HOMO energy of a water molecule with respect to nr1b, nr2b, and nr3b
+'''
+
+from ase.build import molecule
+from koopmans import workflows
+
+# Use ASE to construct a water molecule
+atoms = molecule('H2O', vacuum=5.0)
+
+# Create a subworkflow which calculates (among other things) the PBE HOMO energy of water
+subworkflow = workflows.DFTCPWorkflow(atoms=atoms, ecutwfc=30.0, base_functional='pbe',
+                                      pseudo_library='pseudo_dojo_standard',
+                                      calculator_parameters={'kcp': {'nr1b': 6, 'nr2b': 6, 'nr3b': 6}})
+
+# koopmans doesn't implement convergence with respect to nrb, so we need to define a custom
+# ConvergenceVariable. To do so, we must first...
+# ... define a function that extracts nr1-3b from a workflow
+def get_nrb(workflow):
+    return [workflows.get_calculator_parameter(workflow, f'nr{i}b') for i in [1, 2, 3]]
+
+# ... define a function that sets nr1-3b
+def set_nrb(workflow, value):
+    workflows.set_calculator_parameter(workflow, 'nr1b', value[0])
+    workflows.set_calculator_parameter(workflow, 'nr2b', value[1])
+    workflows.set_calculator_parameter(workflow, 'nr3b', value[2])
+
+nrb_variable = workflows.ConvergenceVariable(name='nrb',
+                                             increment=[2, 2, 2],
+                                             get_value=get_nrb,
+                                             set_value=set_nrb)
+
+# Create the convergence workflow using the convergence factory. Because koopmans knows how to
+# converge with respect to ecutwfc, we don't need to implement a custom ConvergenceVariable for it
+# and instead can just tell it the variable name
+workflow = workflows.ConvergenceWorkflowFactory(subworkflow,
+                                                observable='total energy',
+                                                threshold=1e-3,
+                                                variables=[nrb_variable])
+
+# Run the workflow
+workflow.run()
diff --git a/tutorials/tutorial_4/h2o_conv.json b/tutorials/tutorial_4/h2o_conv.json
index 247360aee..c88d5499b 100644
--- a/tutorials/tutorial_4/h2o_conv.json
+++ b/tutorials/tutorial_4/h2o_conv.json
@@ -1,17 +1,20 @@
 {
     "workflow": {
         "functional": "dft",
-        "task": "convergence",
+        "task": "singlepoint",
         "from_scratch": true,
-        "convergence_observable": "homo energy",
-        "convergence_threshold": "0.01 eV",
-        "convergence_parameters": [
-            "ecutwfc",
-            "cell_size"
-        ],
+        "converge": true,
         "fix_spin_contamination": false,
         "pseudo_library": "sg15_v1.0"
     },
+    "convergence": {
+        "observable": "homo energy",
+        "threshold": "0.01 eV",
+        "variables": [
+            "ecutwfc",
+            "celldm1"
+        ]
+    },
     "atoms": {
         "atomic_positions": {
             "units": "angstrom",
diff --git a/tutorials/tutorial_4/h2o_conv.log b/tutorials/tutorial_4/h2o_conv.log
new file mode 100644
index 000000000..5a9140a8a
--- /dev/null
+++ b/tutorials/tutorial_4/h2o_conv.log
@@ -0,0 +1,129 @@
+  _
+ | | _____   ___  _ __  _ __ ___   __ _ _ __  ___
+ | |/ / _ \ / _ \| '_ \| '_ ` _ \ / _` | '_ \/ __|
+ |   < (_) | (_) | |_) | | | | | | (_| | | | \__ \ 
+ |_|\_\___/ \___/| .__/|_| |_| |_|\__,_|_| |_|___/
+                 |_|
+
+ Koopmans spectral functional calculations with Quantum ESPRESSO
+
+ version 1.0.0rc1
+
+ Written by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna
+
+ Please cite the papers listed in h2o_conv.bib in work involving this calculation
+
+ ecutwfc = 20.0, celldm1 = 11.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 20.0, celldm1 = 12.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 20.0, celldm1 = 13.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 30.0, celldm1 = 11.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 30.0, celldm1 = 12.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 30.0, celldm1 = 13.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 40.0, celldm1 = 11.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 40.0, celldm1 = 12.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 40.0, celldm1 = 13.3
+ ------------------------------
+    Running ./dft... done
+
+ Progress update
+ ===============
+  ecutwfc still appears unconverged, will reattempt using a finer value
+  celldm1 still appears unconverged, will reattempt using a finer value
+
+ ecutwfc = 20.0, celldm1 = 14.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 30.0, celldm1 = 14.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 40.0, celldm1 = 14.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 50.0, celldm1 = 11.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 50.0, celldm1 = 12.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 50.0, celldm1 = 13.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 50.0, celldm1 = 14.3
+ ------------------------------
+    Running ./dft... done
+
+ Progress update
+ ===============
+  ecutwfc appears converged
+  celldm1 appears converged
+  ... but the variables are not collectively converged. Cautiously incrementing all variables.
+
+ ecutwfc = 20.0, celldm1 = 15.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 30.0, celldm1 = 15.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 40.0, celldm1 = 15.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 50.0, celldm1 = 15.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 60.0, celldm1 = 11.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 60.0, celldm1 = 12.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 60.0, celldm1 = 13.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 60.0, celldm1 = 14.3
+ ------------------------------
+    Running ./dft... done
+
+ ecutwfc = 60.0, celldm1 = 15.3
+ ------------------------------
+    Running ./dft... done
+  
+   Converged variables are ecutwfc = 50.0, celldm1 = 13.33835675502157
+
+ Workflow complete
diff --git a/tutorials/tutorial_4/h2o_conv.out b/tutorials/tutorial_4/h2o_conv.out
deleted file mode 100644
index 6359663af..000000000
--- a/tutorials/tutorial_4/h2o_conv.out
+++ /dev/null
@@ -1,116 +0,0 @@
-  _                                                
- | | _____   ___  _ __  _ __ ___   __ _ _ __  ___  
- | |/ / _ \ / _ \| '_ \| '_ ` _ \ / _` | '_ \/ __| 
- |   < (_) | (_) | |_) | | | | | | (_| | | | \__ \ 
- |_|\_\___/ \___/| .__/|_| |_| |_|\__,_|_| |_|___/ 
-                 |_|                               
-
- Koopmans spectral functional calculations with Quantum ESPRESSO
-
- Written by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna
-
- using QE version qe-6.7MaX-Release-19-gfd10090a8, workflow manager version v0.3.2-1-gbbdafd4d, and ASE version 3f4f12595
-
- ecutwfc = 20.0, cell_size = 1.0
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 20.0, cell_size = 1.1
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 20.0, cell_size = 1.2
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 30.0, cell_size = 1.0
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 30.0, cell_size = 1.1
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 30.0, cell_size = 1.2
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 40.0, cell_size = 1.0
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 40.0, cell_size = 1.1
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 40.0, cell_size = 1.2
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 20.0, cell_size = 1.3
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 30.0, cell_size = 1.3
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 40.0, cell_size = 1.3
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 50.0, cell_size = 1.0
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 50.0, cell_size = 1.1
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 50.0, cell_size = 1.2
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 50.0, cell_size = 1.3
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 20.0, cell_size = 1.4
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 30.0, cell_size = 1.4
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 40.0, cell_size = 1.4
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 50.0, cell_size = 1.4
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 60.0, cell_size = 1.0
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 60.0, cell_size = 1.1
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 60.0, cell_size = 1.2
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 60.0, cell_size = 1.3
- -------------------------------
-    Running ./dft... done
-
- ecutwfc = 60.0, cell_size = 1.4
- -------------------------------
-    Running ./dft... done
-  
-   Converged parameters are ecutwfc = 50.0, cell_size = 1.3
-
- Workflow complete
diff --git a/tutorials/tutorial_4/plot.py b/tutorials/tutorial_4/plot.py
index b6111a958..d87648332 100644
--- a/tutorials/tutorial_4/plot.py
+++ b/tutorials/tutorial_4/plot.py
@@ -1,51 +1,44 @@
 import matplotlib
+import pandas as pd
 
 from koopmans import io
+from koopmans.cell import cell_to_parameters
 
 matplotlib.use('Agg')  # nopep8
 import matplotlib.pyplot as plt  # nopep8
 
-if __name__ == '__main__':
-
-    # Read in the workflow
-    wf = io.read('h2o_conv.kwf')
-    calcs = wf.calculations
-
-    # Adding cell_size attribute to make things easier
-    for calc in calcs:
-        calc.cell_size = calc.atoms.cell[0, 0]
-
-    # Extracting the list of ecutwfcs and cell sizes tested
-    ecutwfcs = sorted(list(set([c.parameters.ecutwfc for c in calcs])))
-    cell_sizes = sorted(list(set([c.cell_size for c in calcs])))
-
-    # Creating the figure
-    _, ax = plt.subplots()
-
-    # Extract the reference HOMO level from the most accurate calculation
-    [reference_calc] = [c for c in calcs if c.parameters.ecutwfc == max(ecutwfcs) and c.cell_size == max(cell_sizes)]
-    ref_homo = reference_calc.results['homo_energy']
-
-    for cell_size in cell_sizes:
-        # Plot a line of delta e_HOMO for this particular cell size
-        selected_calcs = sorted([c for c in calcs if c.cell_size == cell_size], key=lambda x: x.parameters.ecutwfc)
-        assert [c.parameters.ecutwfc for c in selected_calcs] == ecutwfcs
-        x = ecutwfcs
-        y = [abs(c.results['homo_energy'] - ref_homo) for c in selected_calcs]
-        if cell_size == max(cell_sizes):
-            x = x[:-1]
-            y = y[:-1]
-        cell_size /= min(cell_sizes)
-        plt.semilogy(x, y, 'o-', label=f'{cell_size:.1f}')
-
-    # Plot the convergence threshold
-    ax.axhline(0.01, c='grey', ls='--')
-
-    # Figure aesthetics
-    ax.set_ylabel(r'$|\Delta\varepsilon_{HOMO}|$ (eV)')
-    ax.set_xlabel('energy cutoff (Ha)')
-    ax.legend(title='cell size', ncol=2)
-    plt.tight_layout()
-
-    # Save the figure
-    plt.savefig('convergence.png', facecolor=(1, 1, 1, 0))
+# Read in the workflow
+wf = io.read('h2o_conv.kwf')
+calcs = wf.calculations
+
+# Create a simple function for extracting celldm1 from a calculator
+def get_celldm1(calc):
+    return cell_to_parameters(calc.atoms.cell)['celldms'][1]
+
+# Extract the list of ecutwfcs and cell sizes tested
+ecutwfcs = sorted(list(set([c.parameters.ecutwfc for c in calcs])))
+cell_sizes = sorted(list(set([get_celldm1(c) for c in calcs])))
+
+# Extract the homo energies and store them in a pandas dataframe
+df = pd.DataFrame(columns=cell_sizes, index=ecutwfcs)
+for c in calcs:
+    df.loc[c.parameters.ecutwfc, get_celldm1(c)] = c.results['homo_energy']
+
+# Convert the homo energies to the absolute difference from the most accurate value
+df.loc[:, :] -= df.loc[max(ecutwfcs), max(cell_sizes)]
+df = df.abs()
+
+# Plot the data (with a small tweak to make the labels more readable)
+ax = df.rename(columns={c: f'{c:.1f}' for c in df.columns}).plot(logy=True, marker='o')
+
+# Plot a horizontal line for the convergence threshold
+ax.axhline(0.01, c='grey', ls='--')
+
+# Figure aesthetics
+ax.set_ylabel(r'$|\Delta\varepsilon_{HOMO}|$ (eV)')
+ax.set_xlabel('energy cutoff (Ha)')
+ax.legend(title='celldm1 ($\AA$)', ncol=2)
+plt.tight_layout()
+
+# Save the figure
+plt.savefig('convergence.png', facecolor=(1, 1, 1, 0))