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

Alexandra Tsybizova alexandratsybizova at gmail.com
Mon Apr 11 10:54:42 UTC 2022

Dear cp2k community, 

I am trying to calculate vibrational spectra from MD simulations using 

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,

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