wannier center with dftb and b3lyp

johann... at gmail.com johann... at gmail.com
Fri Jun 8 10:30:38 UTC 2018


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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