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For `relax` and `vc-relax` calculations, the `PwParser` does an extra check on the `TrajectoryData` output to see if the structure has been properly converged. However, when comparing the final forces with the threshold, it does not consider that some site coordinates may have been fixed with the `fixed_coords` setting. Here we extract the `fixed_coords` setting from the `PwCalculation` inputs, and pass it to the `verify_convergence_trajectory` function. This has been adapted to ignore forces for fixed coordinates by setting the corresponding forces to zero before comparing them with the force threshold.
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&CONTROL | ||
calculation = 'scf' | ||
outdir = './out/' | ||
prefix = 'aiida' | ||
pseudo_dir = './pseudo/' | ||
verbosity = 'high' | ||
/ | ||
&SYSTEM | ||
ecutrho = 2.4000000000d+02 | ||
ecutwfc = 3.0000000000d+01 | ||
ibrav = 0 | ||
nat = 2 | ||
ntyp = 1 | ||
/ | ||
&ELECTRONS | ||
electron_maxstep = 60 | ||
/ | ||
ATOMIC_SPECIES | ||
Si 28.0855 Si.upf | ||
ATOMIC_POSITIONS angstrom | ||
Si 0.0000000000 0.0000000000 0.0000000000 0 0 1 | ||
Si 1.3575000000 1.3575000000 1.3575000000 1 0 1 | ||
K_POINTS automatic | ||
2 2 2 0 0 0 | ||
CELL_PARAMETERS angstrom | ||
2.7150000000 2.7150000000 0.0000000000 | ||
2.7150000000 0.0000000000 2.7150000000 | ||
0.0000000000 2.7150000000 2.7150000000 |
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