[Wien] Is spaghetti_ene file necessary in order to do a wien2wannier calculation?

[Oleg Rubel]

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: rubelo at 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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