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Fix input parameters for nscf restart
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To restart nscf, although the current input works, but in theory
the `startingpot = file` should be used, instead of
`restart_mode = restart`. See
aiidateam/aiida-quantumespresso#722
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qiaojunfeng committed Sep 21, 2021
1 parent 0435fad commit 5720fc2
Showing 1 changed file with 2 additions and 1 deletion.
3 changes: 2 additions & 1 deletion aiida_wannier90_workflows/workflows/wannier.py
Original file line number Diff line number Diff line change
Expand Up @@ -890,8 +890,9 @@ def get_nscf_inputs(cls, code, kpoints_distance, nbands_factor, pseudo_family=No
parameters['SYSTEM']['nosym'] = True
parameters['SYSTEM']['noinv'] = True

parameters['CONTROL']['restart_mode'] = 'restart'
parameters['CONTROL']['calculation'] = 'nscf'
parameters['CONTROL']['restart_mode'] = 'from_scratch'
parameters['ELECTRONS']['startingpot'] = 'file'
# TODO switch to david?
parameters['ELECTRONS']['diagonalization'] = 'cg'
parameters['ELECTRONS']['diago_full_acc'] = True
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