[CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions

Fabian Ducry fabia... at gmail.com
Mon May 11 06:16:30 UTC 2020


Dear Vladimir,

Depending on the ADMM settings it could still work:

   - METHOD BASIS_PROJECTION + ADMM_PURIFICATION_METHOD CAUCHY
   - METHOD BASIS_PROJECTION + ADMM_PURIFICATION_METHOD NONE_DM

As a quick fix you could try to use these.

Best,
Fabian
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