[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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