And the manual says: use "AT LEAST" nband+1; but the recommendation is
for sure to use some more, eg. 10 % more !!
Am 9/30/21 um 1:09 PM schrieb Tran, Fabien:
The steps are correct. The number of occupied bands is indicated in case.scf
(:BAN).
nband is a parameter like RKmax that has to be tested for convergence.
________________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti
<shamik15041...@gmail.com>
Sent: Thursday, September 30, 2021 12:56 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06
Dear Prof. Tran,
I am describing the steps to run HSE06 below. Please correct
me if I am wrong.
(1) Run a spin-polarized SCF with GGA.
(2) Save_lapw
(3) init_hf_lapw
(4) edit case.inhf to put the no. of bands at nband. The value of nband should
be the number of occupied bands+1. But how to know the number of occupied bands?
(5) runsp_lapw -hf
Are these the correct sequence?
with regards,
On Wed, 29 Sept 2021 at 18:49, Tran, Fabien
<fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>> wrote:
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
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SEARCH the MAILING-LIST at:
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
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