For basic steps please see the tutorial (GaAs, sp3 bonding) on youtube:
https://www.youtube.com/watch?v=R4c1YHDh3GE&t
You need to plot the band structure before staring with Wannier
functions, if you would like to compare it with the Wannier interpolated
band structure later.
I hope this will help
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On 2018-01-10 10:32, Sahra Sahraii wrote:
Dear wien2k developers and users,
I am doing wien2wannier calculations.
I just want to know which kind of wien2k calculation should be done as
the starting point of wien2wannier run.
whenever I do a band calculation at the first, I will get a
subdir_band.dat file at the end and I can compare the band from
wien2wannier and the one derived from wien2k calculation.
whenever I do not do a band calculation (just do a scf calculation) I
wont get subdir_band.dat at the end.
Does wien2wannier need the subdir.spaghetti_ene and also
subdir.klist_band files in order to build the subdir _band.dat file?
Best Regards
Sahraii
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