aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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`PhBaseWorkChain`: incompatible FFT grid error doesn't have an exit code #1001

Closed bastonero closed 3 months ago

bastonero commented 6 months ago

The following error has not a dedicated exit code:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_setup (1):
     FFT grid incompatible with symmetry
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

It would be more informative to have an exit code specific to this error, although unrecoverable (FFT must be changed, i.e. the cutoff of a previous pw.x calculation).

bastonero commented 5 months ago

Update: there is the hope that if one uses the respective ibrav, instead of ibrav=0 + CELL_PARAMETERS, that this issue disappear. This is due to how symmetry and Co. is handled in QE.

bastonero commented 3 months ago

An other error of the same family:

 %%%%%%%%%%%%%%%%%%%%%%%
     Error in routine set_irr_sym_new (311):
     wrong representation
 %%%%%%%%%%%%%%%%%%%%%%%