Hello,
To expand the previous reply a bit, the manual lists the steps that
init_mBJ_lapw follows which you must execute manually unless you are
using version 13.
Regards,
Michael Sluydts
Op 26/08/2013 12:00, t...@theochem.tuwien.ac.at schreef:
Hi,
In principle the steps are explained in the user's guide which is
in your WIEN2k directory.
F. Tran
On Mon, 26 Aug 2013, david yang wrote:
Dear Prof. Blaha and WIEN2k user,
I am an extensive user of WIEN-2k and currently I am using version
12.1 .
I am trying to calculate band gap of few oxides in WIEN2k using TB-mbj
functinal , but i am not aware of the steps involved. (I tried
checking in
the mailing list but did not get much insight)
In WIEN2k 12.1 there is no such executable as init_mbj_lapw . So I am
not
sure how to start my calculation. Any suggestion and small insight in
this
regards with be highly helpful.
Thank you all in advance
Regards
David yang
Ph D student
NUS Singapore
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