[Wien] Query about HSE06

shamik chakrabarti shamik15041981 at gmail.com
Wed Sep 29 14:36:46 CEST 2021


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
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