[Wien] Query about HSE06
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Sep 30 18:20:18 CEST 2021
Most likely you have mixed up/destroyed the k-meshes for a HF
calculation ? How did you come to "1 k-point" ?
you cannot simply use x kgen,
but must set the k-mesh properly in init_hf or later run_kgenhf_lapw
Am 30.09.2021 um 16:36 schrieb shamik chakrabarti:
> 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
> > Wien at zeus.theochem.tuwien.ac.at
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> <mailto:Wien at zeus.theochem.tuwien.ac.at>><mailto:Wien at zeus.theochem.tuwien.ac.at
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> <mailto:Wien at zeus.theochem.tuwien.ac.at>>><mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at><mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>><mailto:Wien at zeus.theochem.tuwien.ac.at
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> <mailto:Wien at zeus.theochem.tuwien.ac.at>>>>
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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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> <mailto:Wien at zeus.theochem.tuwien.ac.at><mailto:Wien at zeus.theochem.tuwien.ac.at
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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
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> <mailto:peter.blaha at tuwien.ac.at>>>
> WWW: http://www.imc.tuwien.ac <http://www.imc.tuwien.ac>
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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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--
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