The MOs did not show localization, and there is not a wannier.xyz output using DFTB method.
jiaon... at gmail.com
jiaon... at gmail.com
Wed Dec 23 06:46:07 UTC 2015
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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