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, som
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 adv
2 matches
Mail list logo