[CP2K-user] [CP2K:16950] pseudo-potential with new partition of core and valence electrons

[Yongnian Qi]

Dear  Matthias,
      I would like to apologize for my late response because that the gmail 
cannot be received normally in China, and thank you for your suggestions, I 
will have a try.

Best wishes,

Yongnian Qi
在2022年5月4日星期三 UTC+8 15:42:35<Matthias Krack> 写道：

> Hello
>
>  
>
> You can try an all-electron calculation (POTENTIAL ALL) using the GAPW 
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#METHOD> 
> method instead of the default GPW method.
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Yongnian Qi <yunai... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Tuesday, 3 May 2022 at 12:11
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:16910] pseudo-potential with new partition of core and 
> valence electrons
>
>  
>
> Dear experts,
> I have tried to model the high temperature behavior of silicon, using a 
> different pseudo-potential, which treats the 2s and 2p as valence electrons 
> as well. However, I cannot find this kind of pseudo-potential, and the 
> pseudo-potential created by ATOMPAW only support ABINIT and QE code. Can 
> you give me some suggestions? any help will be of great appreciate.
> Best regards,
> Yongnian, Qi
>
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