[CP2K-user] [CP2K:16835] Using TRAVIS to analyze CP2K MD runs using Wannier-Centers

[Alexandra Tsybizova]

Dear  Matthias, 

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

Thank you! 

Best,
Alexandra   

On Monday, 11 April 2022 at 13:20:49 UTC+2 Matthias Krack wrote:

> 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: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Alexandra Tsybizova <alexandra... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Monday, 11 April 2022 at 12:54
> *To: *"cp... at googlegroups.com" <cp... 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 
>
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