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

[Marcella Iannuzzi]

Dear Haibei

The two minimizers are not related. 
For GEO_OPT you can use any available method irrespective of the chosen SCF 
method.
Kind regards
Marcella

On Sunday, October 4, 2020 at 4:33:46 AM UTC+2 ha... 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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