Using TRAVIS to analyze CP2K MD runs using Wannier-Centers

[Alexandra Tsybizova]

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 

[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

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[Alexandra Tsybizova]

Dear  Matthias, 

indeed, you are correct: I used the GTH pseudopotential on Co with 17 valence electrons. 

Thank you! 

Best,

Alexandra