[Wien] running PBEsol

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Mon May 25 09:13:30 CEST 2015


Yes, it's enough to choose PBEsol during init_lapw.
The important is that the correct potential is selected
in case.in0 (first line).

On Mon, 25 May 2015, Seyyed Amir Abbas Emami wrote:

> ​Dear wien2k users
> 
> I am using WIEN2k_12.1. I want to use PBEsol potential in my calculation. As i know, some potential approximation in WIEN2K require prerequisites (i.e.
> mBJLDA).Now choosing only the PBEsol option  in LSTART  is sufficient and don't require any further steps.
> 
> Thank you in advance
> 
> 
>


More information about the Wien mailing list