if GWP+GAWP admixing possible?

[Victor Volkov]

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

 

[hut...@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: hut...@chem.uzh.ch
Universität Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Victor Volkov"
Sent by: cp...@googlegroups.com
Date: 02/10/2022 10:38PM
Subject: [CP2K:16579] if GWP+GAWP admixing possible?

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[attachment "BEA_1.inp" removed by Jürg Hutter/at/UZH]

[Victor Volkov]

Dear Dr. Hutter

thank you for the kind response, indeed.

I will study.

Nice weekend.

:-)

Sincerely,

Victor

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