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WAVEDER file is not copied to a restart calculation #678

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hujay2019 opened this issue Nov 16, 2023 · 1 comment
Open
3 tasks done

WAVEDER file is not copied to a restart calculation #678

hujay2019 opened this issue Nov 16, 2023 · 1 comment
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@hujay2019
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Please check these boxes before submitting your issue, thank you!

  • aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
  • if you are installing from the repo: pull the latest changes aiida-core and aiida-vasp
  • remove all *.pyc files and restart the daemon, then retry

Environment

  • Operating system: Linux Manjaro
  • aiida-core version/branch+commit: 2.4.0
  • aiida-vasp version/branch+commit: 3.0.1

Steps that lead to the error

For an ALGO=CHI calculation, a WAVEDER file generated from a previous calculation using LOPTICS=T should exist in the new working directory. The restart calculation needs WAVEDER copied from restart_folder, but it seems that by default only WAVECAR and CHGCAR are copied.
How to copy WAVEDER file to the restart calculation working directory?

What should happen

Copy WAVEDER file to the restart calculation working directory.

What happened instead

WAVEDER doesn't copied

@zhubonan
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Thanks for brining it up. I have not had any experience with using WAVEDER file for restart, but I agree it should be made possible to copy for restart, or indeed, copy any output file for restart when needed.

Unfortunately, at the moment the code has hard-coded CHGCAR and WAVECAR for restart as it covers the most cases.

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