[Wien] GLLB-SC potential

[tran at theochem.tuwien.ac.at]

Hi,

For me your TiC example works (mixer does not crash).
Maybe try again in a new directory. Beside
this, you should correct a few things in your steps:

1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic.
2) For the GLLB-SC calculation, the first line of case.in0 should be
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
3) use also -ec 0.0001 when running the GLLB-SC calculation
4) For metals (like TiC) run_deltagllb_lapw is useless because the
discontinuity is zero.

F. Tran

On Friday 2018-12-07 22:14, shaymlal dayananda wrote:

>Date: Fri, 7 Dec 2018 22:14:39
>From: shaymlal dayananda <kcsdayananda at yahoo.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] GLLB-SC potential
>
>Dear Dr. Tran or any developer/user
>
>I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method"
>section. I followed the following steps with TiC structure.
>
>1. After creating the structure, I initialized the structure and did "runsp_lapw -i 100 -ec 0.0001"
>2. save_lapw PBE
>3 changed the TiC.in0  >>>>  added VX_GLLBSC and VC_PBE for EX and EC switches
>4. cp $WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp
>5. runsp_lapw -gllb -i 150
>
>
>
>But this creates an error as opied below:
>
>TiC-GLLB]$ run_deltagllb_lapw -sp
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW2 END
> LAPW2 END
> CORE  END
> CORE  END
> MIXER END
>forrtl: severe (174): SIGSEGV, segmentation fault occurred
>Image              PC                Routine            Line        Source
>mixer              000000000050CD7D  Unknown               Unknown  Unknown
>mixer              000000000050AC17  Unknown               Unknown  Unknown
>mixer              00000000004C56B4  Unknown               Unknown  Unknown
>mixer              00000000004C54C6  Unknown               Unknown  Unknown
>mixer              000000000046D906  Unknown               Unknown  Unknown
>mixer              0000000000474EF0  Unknown               Unknown  Unknown
>Unknown            00002B017319EE90  Unknown               Unknown  Unknown
>mixer              0000000000427A23  setn_                       1  setn.f
>mixer              0000000000415CDE  MAIN__                   1287  mixer.F
>mixer              000000000040316E  Unknown               Unknown  Unknown
>libc.so.6          00002B0177CC82E0  Unknown               Unknown  Unknown
>mixer              000000000040306A  Unknown               Unknown  Unknown
>
>>   stop error
>ERROR status
>
>
>
>I couldn't figure out how to solve this. I couldn't find any online resource for this and please let me know why this happens and how to solve it.
>
>I have wien2k 18.2 installed.
>
>Thank you
>
>
>
>
>On Sunday, November 25, 2018 11:12 AM, "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at> wrote:
>
>
>Dear WIEN2k users,
>
>For those who are interested in the GLLB-SC potential for
>the calculation of the band gap, I attached a modified
>version of the script run_deltagllb_lapw (used for the
>calculation of the discontinuity). It is necessary to use
>this new version of the script if the band structure or DOS
>is calculated just after run_deltagllb_lapw was executed,
>otherwise the results (for the BS or DOS) will be wrong.
>
>For more details about the GLLB-SC potential, see the
>user's guide or our recent paper:
>https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802
>
>F. Tran
>_______________________________________________
>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
>
>
>
>