[CP2K-user] [CP2K:16833] Using TRAVIS to analyze CP2K MD runs using Wannier-Centers

[Krack Matthias (PSI)]

Dear Alexandra

TRAVIS considers with 27 the full nuclear charge for Co, but CP2K employs in your case most likely a semi-core GTH pseudopotential with 17 valence electrons only (q17). That might explain the difference of 10=27-17.

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Alexandra Tsybizova <alexandratsybizova at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Monday, 11 April 2022 at 12:54
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:16833] Using TRAVIS to analyze CP2K MD runs using Wannier-Centers

Dear cp2k community,

I am trying to calculate vibrational spectra from MD simulations using CP2K.

I have a metalloorganic cobalt complex for which I am simulating a trajectory with Wannier centers, as has been described here http://www.travis-analyzer.de/files/travis_ir_raman.pdf

>From a cp2k run I get a name_wannier.xyz trajectory, which I then analyze with TRAVIS. When TRAVIS asks me about charges, I keep the default value for the Wannier centers of 2.0.

I also keep the defaults for all other atoms as :
    Enter core charge for atom type C: [4.0]
    Enter core charge for atom type Co: [27.0]
    Enter core charge for atom type H: [1.0]
    Enter core charge for atom type N: [5.0]
    Enter core charge for atom type O: [6.0]

However, when TRAVIS then calculates the total charge of the molecule, it ends up being too high, 11 instead of 1.

What am I doing wrong?

Best regards,
Alexandra
--
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<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d9590fa7-d90e-4c83-88ed-b95826b8f656n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/d9590fa7-d90e-4c83-88ed-b95826b8f656n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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/93144A89-F2F4-4E11-BE6F-F0F5C6C320BD%40psi.ch.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220411/9551f02b/attachment.htm>