[CP2K:7265] The MOs did not show localization, and there is not a wannier.xyz output using DFTB method.

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

Hi

wavefunction localization is not implemented for DFTB.
There should be a warning message in the output.

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
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: jiaon... at gmail.com
Sent by: cp... at googlegroups.com
Date: 12/23/2015 07:46AM
Subject: [CP2K:7265] The MOs did not show localization, and there is not a wannier.xyz output using DFTB method.

Dear Professors:   I want to get a file about the trajectory named wannier.xyz, which can be produced at ROOT% FORCE_EVAL% DFT% PRINT% LOCALIZATION% WANNIER_CENTERS% FILENAME (in version 2.2). In the tests, the calculations about the section of ROOT% FORCE_EVAL% DFT% LOCALIZE all adopt the GAPW or GPW in ROOT__% FORCE_EVAL% DFT% QS% method, which work well. Now I produce a new input file with the DFTB method, but I did not get what I want. In the output file, the MOs did not show localization, and there is not a wannier.xyz output. Many attempts showed the same results.     Now I attach the input file with the DFTB method and I look forward to your answear the question.



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[attachment "spectra.in" removed by Jürg Hutter/at/UZH]