[Wien] Simulation of DOS for a calculation with -hf

[Tran, Fabien]

Yes. It is written in Sec. 4.5.9 of the user's guide.
________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Friday, November 26, 2021 4:14 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Simulation of DOS for a calculation with -hf

Dear Wien2k users,

                        I have a converged SCF with full hybridization obtained using the command "runsp_lapw -hf -redklist -ec 0.0001 -cc 0.0001"

Now I want to simulate DOS. My query is whether the following steps are correct:

(1) x lapw2 -qtl -hf -up/dn
(2) x tetra -hf -up/dn

Looking forward to hearing from you

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India