<div dir="ltr"><div>Dear Dr. Hutter</div><div>thank you for the kind response, indeed.</div><div>I will study.</div><div>Nice weekend.</div><div>:-)<br></div><div>Sincerely,</div><div>Victor<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Feb 11, 2022 at 12:33 PM <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
if you use "METHOD GAPW" you are free to choose the potential and basis<br>
set for all atomic kinds.<br>
<br>
For example often used in NMR and XAS calculation:<br>
one target atom is all-electron and all other kinds use pseudopotentials.<br>
<br>
For more expert use (I don't see any direct efficiency or accuracy reasons)<br>
one could force atom kinds not to use the GAPW projection (GPW_TYPE T in<br>
KIND section).<br>
<br>
In your case I would suggest to use<br>
METHOD GAPW<br>
KIND Sn POTENTIAL ALL and an adequate basis<br>
KINDs Si O with GTH pseuopotential and a corresponding basis<br>
<br>
best regards<br>
<br>
Juerg Hutter<br>
<br>
--------------------------------------------------------------<br>
Juerg Hutter Phone : ++41 44 635 4491<br>
Institut für Chemie E-mail: <a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a> <br>
Universität Zürich <br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
---------------------------------------------------------------<br>
<br>
-----<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> wrote: -----<br>
To: "cp2k" <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br>
From: "Victor Volkov" <br>
Sent by: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><br>
Date: 02/10/2022 10:38PM<br>
Subject: [CP2K:16579] if GWP+GAWP admixing possible?<br>
<br>
Is it possible to set GWP for all Si and O ions<br>
but GAWP for a selected Tin cation NMR probe?<br>
<br>
I attach an example where everything is GAWP <br>
though ...<br>
I had to improvise POTENTIAL adding<br>
#<br>
Sn ALLELECTRON ALL<br>
10 22 20<br>
0.50000000 0<br>
<br>
and I used basis from BASIS_def2_QZVP_RI_ALL <br>
to copy into EMSL_BASIS_SETS<br>
#Tin<br>
Sn def2-QZVP<br>
33<br>
1 0 0 12 1<br>
2284585005.9 ...<br>
....<br>
<br>
It is working but not elegant.<br>
<br>
If GAWP+GWP admixing possible, this could be pretty.<br>
<br>
Victor<br>
<br>
<br>
<br>
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<br>
[attachment "BEA_1.inp" removed by Jürg Hutter/at/UZH]<br>
<br>
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</blockquote></div>
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