[CP2K-user] [CP2K:16580] if GWP+GAWP admixing possible?

[hutter at chem.uzh.ch]

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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