ppCalculation Quantum ESPRESSO 'output_format' key

General Usage
1

Hello,

I’m launching a ppCalculation after aPwBaseWorkChain.
I get this error:
" raise exceptions.InputValidationError(
| aiida.common.exceptions.InputValidationError: You cannot specify explicitly the ‘fileout’ key in the ‘PLOT’ namelist."
I have the same with the flag “output_format’ : 5”.

My input for pp.x is:

builder.parameters = Dict(
        {
            'INPUTPP': {
                'plot_num': 6,
            },
            'PLOT' : {
                'output_format' : 5,
                'iflag' : 3,
                #'fileout' : 'xcrysden.xsf',
            }
        }
    )

It works fine without this two flags. The problem is that I need an output format 5 (xcrysden), otherwise the default is 6 (cube file).

How do I solve this issue?

Thanks a lot for any response.

Best
Chiara Cignarella
PhD student,
THEOS, EPFL

1 Like
2

It seems that those keywords are currently blocked and can only be set by the plugin: https://github.com/aiidateam/aiida-quantumespresso/blob/main/src/aiida_quantumespresso/calculations/pp.py#L66-L68

But it seems that this limitation is a bit overly restrictive because I don’t know another easy way to get the xsf output. Opened an issue on aiida-quantumespresso to fix it: `PpCalculation`: Allow `PLOT.output_format` to be specified · Issue #983 · aiidateam/aiida-quantumespresso · GitHub

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