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?
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to
cp2k+uns...@googlegroups.com.
To view this discussion on the web visit
https://groups.google.com/d/msgid/cp2k/52f3a107-7778-4cf3-93ce-b92aa9c9adb0n%40googlegroups.com.
[attachment "BEA_1.inp" removed by Jürg Hutter/at/UZH]