[Wien] running PBEsol

2015-05-24 Thread Seyyed Amir Abbas Emami
​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



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


Re: [Wien] running PBEsol

2015-05-25 Thread tran

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


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html