[Wien] Query about HSE06

Thu Sep 30 16:04:34 CEST 2021

Dear Sir,

             The SCF (with full Hybrid DFT) stops at the first cycle with
the error
 start (Thu Sep 30 19:20:13 IST 2021) with lapw0 (400/99 to go)

    cycle 1 (Thu Sep 30 19:20:13 IST 2021) (400/99 to go)

>   lapw0 -grr (19:20:13) 201.1u 0.9s 1:18.91 256.1% 0+0k 0+731760io 0pf+0w
>   lapw0   (19:21:32) 167.0u 0.6s 0:56.97 294.3% 0+0k 0+211856io 0pf+0w
>   lapw1  -up     -c (19:22:29) 277.6u 21.4s 1:19.85 374.5% 0+0k
32+171728io 0pf+0w
>   lapw1  -dn     -c (19:23:49) 338.3u 48.0s 2:00.62 320.3% 0+0k
32+171728io 0pf+0w
>   lapw2 -up -fermi   -c   (19:25:50) 0.9u 0.0s 0:01.18 83.8% 0+0k
16+20232io 0pf+0w
>   lapw2 -dn -fermi   -c   (19:25:52) 0.9u 0.0s 0:00.97 103.0% 0+0k
0+20240io 0pf+0w
>   lapw2 -up     -c   (19:25:53) 19.0u 7.6s 0:11.34 235.8% 0+0k 8+124800io
0pf+0w
>   lapw2 -dn     -c   (19:26:05) 17.9u 8.5s 0:12.02 220.4% 0+0k 0+124792io
0pf+0w
>   lcore -up (19:26:17) 2.3u 0.0s 0:02.82 84.7% 0+0k 32+26072io 0pf+0w
>   lcore -dn (19:26:20) 2.2u 0.0s 0:02.76 82.6% 0+0k 8+26064io 0pf+0w
>   hf -up   -mode1      -c   (19:26:23) 0.0u 0.0s 0:00.05 0.0% 0+0k
2944+8io 7pf+0w
>   hf -dn   -mode1      -c   (19:26:24) 0.0u 0.0s 0:00.02 0.0% 0+0k 0+8io
0pf+0w
>   lapw2 -up -hf    -c   (19:26:24) 0.8u 0.0s 0:01.09 87.1% 0+0k
6120+20200io 13pf+0w
error: command   /usr/local/Wien2k/lapw2c uplapw2.def   failed

>   stop error

I am attaching the struct file here with this mail. I am using 1k point
initially for testing.

Looking forward to your advice.

with regards,.

On Thu, 30 Sept 2021 at 16:43, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at<mailto: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
> >
> >
> > --
> > 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
> _______________________________________________
> 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
>

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