[CP2K-user] [CP2K:16583] if GWP+GAWP admixing possible?

[Victor Volkov]

Dear Dr. Hutter
thank you for the kind response, indeed.
I will study.
Nice weekend.
:-)
Sincerely,
Victor

On Fri, Feb 11, 2022 at 12:33 PM <hutter at chem.uzh.ch> wrote:

> Hi
>
> if you use "METHOD GAPW" you are free to choose the potential and basis
> set for all atomic kinds.
>
> For example often used in NMR and XAS calculation:
> one target atom is all-electron and all other kinds use pseudopotentials.
>
> For more expert use (I don't see any direct efficiency or accuracy reasons)
> one could force atom kinds not to use the GAPW projection (GPW_TYPE T in
> KIND section).
>
> In your case I would suggest to use
> METHOD GAPW
> KIND Sn POTENTIAL ALL and an adequate basis
> KINDs Si O with GTH pseuopotential and a corresponding basis
>
> best regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie                E-mail: hutter at chem.uzh.ch
> Universität Zürich
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp2k at googlegroups.com wrote: -----
> To: "cp2k" <cp2k at googlegroups.com>
> From: "Victor Volkov"
> Sent by: cp2k at googlegroups.com
> Date: 02/10/2022 10:38PM
> Subject: [CP2K:16579] if GWP+GAWP admixing possible?
>
> Is it possible to set GWP for all Si and O ions
> but GAWP for a selected Tin cation NMR probe?
>
> I attach an example where everything is GAWP
> though ...
> I had to improvise POTENTIAL adding
> #
> Sn  ALLELECTRON ALL
>    10   22   20
>      0.50000000    0
>
> and I used basis from BASIS_def2_QZVP_RI_ALL
> to copy into EMSL_BASIS_SETS
> #Tin
> Sn   def2-QZVP
> 33
>   1  0  0  12  1
>   2284585005.9 ...
> ....
>
> It is working but not elegant.
>
> If GAWP+GWP admixing possible, this could be pretty.
>
> Victor
>
>
>
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>
> [attachment "BEA_1.inp" removed by Jürg Hutter/at/UZH]
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