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Query about nbndsub 
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
University: IIIT Allahabad
Post Query about nbndsub
Dear Experts,
If I take 20 bands in nscf calculation then what number wannier bands should I choose for good wannier calculation through nbndsub command.Do I need a total of 20 bands or less than that?Is there any physics behind it or it can be selected randomly?By taking less number of bands in wannier calculation, will it make any convergence problem?Please let me know.

Thanks and regards,
Anindya Bose
Research Fellow,
IIIT ALLAHABAD


Wed Jul 11, 2018 5:40 am
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Joined: Thu Jan 14, 2016 10:52 am
Posts: 142
University: University of Oxford
Post Re: Query about nbndsub
Hello Anindya,

The number of bands that you choose to wannierize is very system-dependent. To familiarize yourself with wannierization I suggest to use the user guide and tutorial from Wannier90: http://wannier.org/user_guide.html

Best
Carla

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Carla Verdi
Department of Materials | University of Oxford
Parks Road | OX1 3PH Oxford


Wed Jul 11, 2018 9:00 am
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