[Wien] Query about HSE06
Tran, Fabien
fabien.tran at tuwien.ac.at
Thu Sep 30 16:14:18 CEST 2021
It is better to show the standard output and what is written in the non-empty error files if any.
________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Thursday, September 30, 2021 4:04 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06
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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041981 at gmail.com<mailto: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><mailto: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
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: peter.blaha at tuwien.ac.at<mailto:peter.blaha at tuwien.ac.at>
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.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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