[Wien] Band sort criteria in scf2 files

Sergio Castillo Robles sergio.castillo at uabc.edu.mx
Tue May 15 01:12:25 CEST 2018


Hi dear Wien users,

I am running the latest version of wien2k, 17.1

I would appreciate any help you could give me:

I was wondering what is the criteria wien2k uses to sort the bands in
case.scf2 files and how are they coupled to the selected orbitals in lstart
step?

Do i have to sort the orbitals by energy to know the corresponding band in
scf2 files?

Thanks for your time. Best regards.
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