[Wien] Query about HSE06

[Peter Blaha]

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-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at 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.tran at tuwien.ac.at<mailto:fabien.tran at 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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> 
> 
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at