# ppCalculation Quantum ESPRESSO 'output\_format' key

**URL:** <https://aiida.discourse.group/t/ppcalculation-quantum-espresso-output-format-key/159>\
**Category:** General Usage\
**Tags:** question\
**Created:** [November 16, 2023, 10:43am UTC](https://aiida.discourse.group/t/ppcalculation-quantum-espresso-output-format-key/159 "2023-11-16T10:43:53Z")\
**Posts on this page:** 2\
**Page:** 1

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**Author:** ![ccigna](https://avatars.discourse-cdn.com/v4/letter/c/73ab20/32.png) [@ccigna](https://aiida.discourse.group/u/ccigna)\
**Post date:** [November 16, 2023, 10:43am UTC](https://aiida.discourse.group/t/ppcalculation-quantum-espresso-output-format-key/159/1 "2023-11-16T10:43:53Z")

</div>

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:

```python
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

---

<div class="post-metadata">

**Author:** ![sphuber](https://yyz2.discourse-cdn.com/free1/user_avatar/aiida.discourse.group/sphuber/32/6_2.png) [@sphuber](https://aiida.discourse.group/u/sphuber)\
**Post date:** [November 16, 2023, 11:05am UTC](https://aiida.discourse.group/t/ppcalculation-quantum-espresso-output-format-key/159/2 "2023-11-16T11:05:32Z")

</div>

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](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](https://github.com/aiidateam/aiida-quantumespresso/issues/983)