[CP2K-user] [CP2K:13996] How to choose orbital transformation (OT) method and geometry optimizer.

[HB H]

Dear Marcella and  *孙鹏,*

Thanks for your reply and have a nice day!

Cheers,
Haibei

Sun Peng <sp05... at gmail.com> 于2020年10月4日周日 下午3:46写道：

> 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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>
>
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