[Wien] energy

[‪Shahrbano Raheme‬ ‪]

  Dear Prof. Peter Blaha,Thank you for your reply and the valuable comment. I intend to use the Berry phase approach for a polar metal. But unfortunately, if the bands cross the Fermi level, the current Berry phase approach fails. Thus, If I can separate the bands into non-crossing (or better to say non-tuching bands) and crossing bands, then I try to overcome the problem. In this case, I can find the Berry phase for the non-crossing bands by the current approach as implemented in the WIEN2k code. For the bands that cross the Fermi surface I would use another strategy like something that is described in the following paper: http://www.nature.com/articles/ncomms11211).But, I am not sure whether separating the bands are physically correct or not, since I am changing the band structure by hand which may be not permitted.Regards,Shahrebano Rahimi.
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