[Wien] Query about HSE06

[Tran, Fabien]

Hybrid functionals can be used to calculate the shape of the unit cell (lattice
constants and angles), but not the position of atoms (the forces are not
implemented for hybrids).

How to prepare and run a calculation with hybrids is explained in sections
4.5.9 and 7.7 of the user's guide.

________________________________________
From: Tran, Fabien
Sent: Wednesday, September 29, 2021 3:10 PM
To: Tran, Fabien
Subject: [Wien] Query about HSE06

Dear Wien2k users,

                          I want to use HSE06 for an oxide material. From
the mailing list, I have come to know that HSE06 can not be used for
structural optimization & the optimized structure has to be obtained from
GGA. Please correct me if I am wrong.

My query is how to set up the case.inhf file for running HSE06?  On page
136 of the user guide it is written that Lambda=0.165 bohr-1, the results
are very close to that for HSE06. But what is the proper format of the
input file to use HSE06?

Any response is eagerly awaited.

with regards,

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