[CP2K-user] [CP2K:12906] dft_plu_U Lowdin for geo_opt

Krack Matthias (PSI) matthi... at psi.ch
Sat Feb 22 14:57:11 UTC 2020


Hi Pavan

A geometry optimization requires correct forces and thus it is a no-go as well.

Best regards

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von pavan kumar behara
Gesendet: Freitag, 21. Februar 2020 21:05
An: cp... at googlegroups.com
Betreff: [CP2K:12906] dft_plu_U Lowdin for geo_opt

Hello CP2K developers/users,

This might be a naive question, since the forces are not implemented for Lowdin method of dft_plus_U is it still okay to use for geometry optimization? I know it is a no-go for molecular dynamics.

Best regards,
Pavan.
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