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Published 20 hours ago • verified publisher icon aiidateam

Cp2k: protocols revision

Open yakutovicha opened this issue 2 years ago • 0 comments

  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.

yakutovicha avatar Feb 11 '22 09:02 yakutovicha