aiida-vibroscopy-NumericalDerivativesWorkChain failed

[dongxinyue45-design]

when the program runs to the "NumericalDerivativesWorkChain", it failed. It seems that because of "compute_nac_parameters". Does anyone know how to solve this problem?

[bastonero]

Hi, thanks for using our code! 🚀

Difficult to say from only this output, there may be serveral reasons. Could you please report here the output of verdi process report 17979? This would give me more information of what happened. Moreover, what is the system are you trying to compute dielectric properties for?

[bastonero]

The reason seems quite easy and due to some incompatibility with a version of aiida-quantumespresso. As you can read, the electronic_dipole_cartesian_axes is not found in the ArrayData, which is an output of a PwCalculation. This is an expected output of the pw.x calculation in order to get the derivatives.

What version of aiida-quantumespresso are you using?

[bastonero]

you can find it e.g. by entering pip freeze | grep aiida-quantumespresso

[dongxinyue45-design]

aiida-quantumespresso==4.14.0 and aiida-vibroscopy==1.4.0. Do you know that those two versions will be compatible and won't cause this error? I'll update the version. Thank you very much!

[bastonero]

yes, as you can see from this change log the parsing of electric field has been (accidentally) removed just in 4.14 when moving the parsing to the XML file, and now is back since 4.15. I will also now put this restriction on the installation so that new users won't encounter this problem. Thanks a lot for reporting! If you update to aiida-quantumespresso v4.15 or greater it should work fine.

[dongxinyue45-design]

Thank you very much for your insightful suggestions. I'll give it a try.

[dongxinyue45-design]

First, I'd like to express my sincere gratitude for your suggestion, the "nac" is solved. And sorry to bother you again, may I ask you a new question? There's an error "OperationalError: database is locked" after submitting multiple tasks. I need to follow the instructions labeled "MIGRATE NOW" in the picture above. After that, do I need to reconfigure the computer and the code (or pseudo...) completely? Or will these be preserved? Do you know any better methods? May I safely input "MIGRATE NOW"? Thank you again very much.

[bastonero]

Happy that this solved the problem! Please, for aiida-core related issues post it on the aiida discourse: https://aiida.discourse.group/. You'll find the developers which will be able to answer better this type of questions.

[dongxinyue45-design]

Thank you very much for your effective and timely suggestions. I'll give it a try.