[CP2K-user] [CP2K:13995] How to choose orbital transformation (OT) method and geometry optimizer.

[Sun Peng]

Hi, I think the "CG"s in  "FORCE_EVAL/DFT/SCF/OT/" and "MOTION/GEO_OPT" are
two different concepts. We should know one GEO_OPT step contains lots of
SCF steps, that means they are just methods with same name but with
different functions in different calculation processes.
I hope this explanation is clear to you. Good luck.
Penson


On Sun, 4 Oct 2020 at 10:33, HB H <haibe... at gmail.com> wrote:

> Dear users,
>
> I noticed that in FORCE_EVAL/DFT/SCF/OT/ section, the "MINIMIZER
> <https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#list_MINIMIZER>"
> can be for examples,  CG and DIIS.  So the question is if I chose CG during
> geometry optimization, should I also use CG optimizer in the
> "MOTION/GEO_OPT" section? Is there any consistence between CG in
> "FORCE_EVAL/DFT/SCF/OT/" and "MOTION/GEO_OPT" section?
>
> Thanks!
> Haibei
>
>
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