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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