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aiidateam / aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins
https://aiida-common-workflows.readthedocs.io
MIT License
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Cp2k: protocols revision #263

Closed yakutovicha closed 1 year ago

yakutovicha commented 2 years ago
  1. Set the electronic temperature to 710.5 K
  2. Set MGRID CUTOFF to 1800.
  3. Set REL_CUTOFF to 80.
  4. Set NGRIDS to 4.
  5. Remove initial magnetisation of the atoms (not used).
  6. Remove unused files: dftd3.dat and xTB_parameters.
bosonie commented 1 year ago

@dev-zero @yakutovicha since the paper is now accepted and we are ready for final answer to reviewer, it became quite urgent to make a release with all the elements to reproduce the results of the caper. Could you please finish up this PR within the week? Thanks!