wannier center with dftb and b3lyp

[johann...@gmail.com]

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

[hut...@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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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Date: 06/08/2018 12:30PM
Subject: [CP2K:10395] wannier center with dftb and b3lyp

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

[johann...@gmail.com]

Thank you very much 

redards,

Johanna

пятница, 8 июня 2018 г., 15:24:28 UTC+3 пользователь jgh написал: