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This exit code appears when a cell relaxation produces a significant volume contraction. This means the pseudopotentials tables must be recalculated. This parameter is controlled by `CELL.cell_factor`. The solution, as suggested by the Quantum ESPRESSO error itself, is to restart with an increased `cell_factor`. The handler restarts from scratch using the last output structure, doubling the cell factor which should be 2 by default.
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tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/CRASH
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
Error in routine scale_h (1): | ||
Not enough space allocated for radial FFT: try restarting with a larger cell_factor. | ||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction_stdout/CRASH
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../vcrelax_failed_fft_significant_volume_contraction/CRASH |
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tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction_stdout/aiida.out
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# NOTE: lines of output removed | ||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
Error in routine scale_h (1): | ||
Not enough space allocated for radial FFT: try restarting with a larger cell_factor. | ||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
# NOTE: lines of output removed |
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