[CP2K:10395] wannier center with dftb and b3lyp

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jun 8 12:24:22 UTC 2018


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.



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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: johann... at gmail.com
Sent by: cp... at googlegroups.com
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,

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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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