[CP2K:10395] wannier center with dftb and b3lyp

[johann... at gmail.com]

Thank you very much 

redards,

Johanna


пятница, 8 июня 2018 г., 15:24:28 UTC+3 пользователь jgh написал:
>
> Hi 
>
> Wannier functions are not implemented for DFTB in CP2K. 
> The reason is that for DFTB CP2K has no explicit definition of the 
> basis functions. They are only defined through the S and H integrals 
> given in the parameter files. 
> Implementation would need some work on the basic DFTB routines. 
>
> regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp2k <cp... at googlegroups.com <javascript:>> 
> From: joha... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 06/08/2018 12:30PM 
> Subject: [CP2K:10395] wannier center with dftb and b3lyp 
>
> Dear all, 
>
> I want to get trajectory with wannier center for culculate infrared 
> spectra. But, if I calculate DFTB trajectory then the wannier centers are 
> not calculated. For b3lyp trajecoty the wannier center are caluclated. What 
> is the difference? 
>
>
> I really thankful to them, if someone help in this regard. 
>
>
> Best regards, 
> Johanna 
>
>   
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> [attachment "dftb.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "b3lyp.inp" removed by Jürg Hutter/at/UZH] 
>
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