[CP2K-user] [CP2K:16638] Skipping wannier center for inner oribtals

Raghvender rvraghvender at gmail.com
Sat Feb 26 10:40:23 UTC 2022


Dear CP2k users,
I want to simulate a Thallium-based system using GTH potential with a TZVP 
basis set. As far as I know, only two such Basis set is shipped along with 
CP2k
1. TZVP-MOLOPT-SR-GTH-q13
2. TZV2P-MOLOPT-SR-GTH-q13
 
Both of them contain inner 5d10 orbital along with 6s1 and 6p1 orbital. My 
problem is I want to obtain Wannier centers for my system but doing so 
prints multiple degenerate wannier centers on top of the Thallium atom. In 
my work, I am only interested in just the wannier center due to 6s1 and 
6p1.  Is there any way to skip the wannier center due to 5d10 orbital?

Ideally, if I can get the TZVP-MOLOPT-SR-GTH-q3 basis set then it will 
resolve my problem.
Is there any such basis set available elsewhere?

Raghvender

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/c0319f55-26d0-463d-83dd-d22d0cc77655n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220226/b2f3b105/attachment.htm>


More information about the CP2K-user mailing list