dft_plus_U Lowdin for geo_opt
pavan kumar behara
Krack Matthias (PSI)
Hi Pavan
A geometry optimization requires correct forces and thus it is a no-go as well.
Best regards
Matthias
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pavan kumar behara
On Saturday, February 22, 2020 at 9:57:15 AM UTC-5, Matthias Krack wrote:
Hi Pavan
A geometry optimization requires correct forces and thus it is a no-go as well.
Best regards
Matthias
Von: cp...@googlegroups.com <cp...@googlegroups.com> Im Auftrag von pavan kumar behara
Gesendet: Freitag, 21. Februar 2020 21:05
An: cp...@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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