[Wien] mBJ

[tran at theochem.tuwien.ac.at]

Hi,

I doubt that you did the things correctly. After the LDA (or GGA)
calculation, the procedure is to run init_mbj_lapw twice (as
indicated in the UG) and then to execute run_lapw (again) for
mBJ (check that mBJ is specified in case.in0) until convergence
is achieved. For a non-magnetic system like ScN it should really
not matter which density (LDA or GGA) is used to start the mBJ
calculation.

F. Tran

On Tue, 2 Dec 2014, Mohammed Abujafar wrote:

> Dear Developers and WIEN2k users,
> Hi!
> I have run WIEN2k for non-polarized ScN-ZB using LDA and using PBE-GGA to
> perform a mBJ calculation and I got two different energy band gaps.For
> ZB-LDA I got Eg=0.337 eV and for ZB-PBE-GGA I got Eg=0.078 eV. This is in
> conflict with what is written in the userguide. "run a regular
> initialization and SCF calculation using LDA or PBE (it does not matter at
> all which functional you choose)".Do you have any comment about that?Does
> that mean mBJ-LDA is better than mBJ-GGA ?
> Thank you very much in advance.
> Mohammed
> 
> 
> 
>