[CP2K:10395] wannier center with dftb and b3lyp

[hut... at chem.uzh.ch]

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
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,
Johanna

  
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[attachment "dftb.inp" removed by Jürg Hutter/at/UZH]
[attachment "b3lyp.inp" removed by Jürg Hutter/at/UZH]