[Wien] Query about HSE06

Tran, Fabien fabien.tran at tuwien.ac.at
Thu Sep 30 17:58:59 CEST 2021 

It seems that the hf program can not open a file (STOP OPEN FAILED) and thus stops without creating vectorhfup. Then, wien2k stops when lapw2 can not find vectorhfup.

For the moment I suggest, to clean the directory with "save_lapw blabla" and "clean_lapw", and then execute again runsp_lapw -hf.
If it still does not work, then show the files case.in0, case.in0_grr, case.in1(c), case.inc and case.inhf.

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Thursday, September 30, 2021 4:36 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06

The STDOUT shows the following;


hup: Command not found.
STOP  LAPW0 END
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  CORE  END
STOP  CORE  END
STOP OPEN FAILED
STOP OPEN FAILED
At line 379 of file l2main_tmp_.F (unit = 10, file = 'LCrT_HSE06_1k.vectorhfup')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x15286257492d in ???
#1  0x1528625754c5 in ???
#2  0x152862575cad in ???
#3  0x15286277a35b in ???
#4  0x15286277adaf in ???
#5  0x15286277ae9c in ???
#6  0x15286277d5a8 in ???
#7  0x5639b652399e in ???
#8  0x5639b652c889 in ???
#9  0x5639b64d304e in ???
#10  0x1528621b909a in ???
#11  0x5639b64d30d9 in ???
#12  0xffffffffffffffff in ???

>   stop error

On Thu, 30 Sept 2021 at 19:59, Tran, Fabien <fabien.tran at tuwien.ac.at<mailto:fabien.tran at tuwien.ac.at>> wrote:
The standard output (e.g., STDOUT) if you still have it.

________________________________________
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 4:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06

The error file shows the error "Error in LAPW2" . should I send case.inhf

On Thu, 30 Sept 2021 at 19:44, 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:
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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto: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><mailto:shamik15041981 at gmail.com<mailto: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><mailto:pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>><mailto:pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at><mailto: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><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto: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><mailto:shamik15041981 at gmail.com<mailto:shamik15041981 at gmail.com>><mailto:shamik15041981 at gmail.com<mailto:shamik15041981 at gmail.com><mailto: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>><mailto: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>>><mailto: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>><mailto: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
> _______________________________________________
> Wien mailing list
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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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>

--
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><mailto:peter.blaha at tuwien.ac.at<mailto:peter.blaha at tuwien.ac.at>><mailto:peter.blaha at tuwien.ac.at<mailto:peter.blaha at tuwien.ac.at><mailto: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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--
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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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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