[Wien] GLLB-SC potential

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Sun Dec 9 16:40:39 CET 2018 

The script run_deltagllb_lapw calculates delta_x, but not the DOS.
For the DOS, do the usual steps (after run_deltagllb_lapw):
x lapw2 -qtl
x tetra

Yes, you have to shift up the conduction band by delta_x manually,
but you have to do it to the DOS obtained with GLLB and not PBE.

On Sunday 2018-12-09 13:56, shaymlal dayananda wrote:

>Date: Sun, 9 Dec 2018 13:56:54
>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
>
>I have a follow up question about the script you have provided for DOS.
>
>I am not clear how to use it. I usually do DOS as a batch job submission to the queue in our computer system. ( all the steps submit
>through a script) So after gllb, what I should do for DOS with gllb values included?
>
>Can I do this manually by shifting the conduction band minimum obtained from PBE calculation by a value of delta_x ?
>
>
>Thank you
>
>Shyam
>
>
>On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda <kcsdayananda at yahoo.com> wrote:
>
>
>Dear Dr. Tran
>
>
>Thank you very much. I got it.
>
>
>
>
>
>On Saturday, December 8, 2018 6:39 PM, shaymlal dayananda <kcsdayananda at yahoo.com> wrote:
>
>
>Dear Dr. Tran
>
>Thank you very much  for your instructions!
>
>I tried with MgO case. With it I could get delta_x following the steps below. But still I couldn't get correct all the steps in
>userguide. Please have a look below and let me know whether I am doing correct or what is wrong.
>
>1. run_lapw -i 50 -ec 0.0001"
>2. save_lapw PBE
>3 changed the MgO.in0  >>>>  as you said, the top line changed to   
>TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
>
>4. cp $WIENROOT/SRC-templates/template.in_vresp   MgO.inm_vresp
>5. run_lapw -gllb -i 150
>6. save_lapw GLLB
>7 run_deltagllb_lapw
>
>This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed.
>
>
>[ADC at login2 MgO]$  run_deltagllb_lapw
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE  END
> MIXER END
> MIXER END
>ec cc and fc_conv 0 1 1
>
>>   energy in SCF NOT CONVERGED
> LAPW2 END
>0.068u 0.024s 0:00.12 66.6%     0+0k 42784+408io 122pf+0w
> LAPW0 END
>1.343u 0.039s 0:01.40 97.8%     0+0k 46216+424io 135pf+0w
>[ADC at login2 MgO]$ x lapw2 -all X Y
>forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
>Image              PC                Routine            Line        Source
>lapw2              00000000004888FE  Unknown               Unknown  Unknown
>lapw2              00000000004B1648  Unknown               Unknown  Unknown
>lapw2              0000000000456579  MAIN__                    330  lapw2_tmp_.F
>lapw2              00000000004046AE  Unknown               Unknown  Unknown
>libc.so.6          00002AAD499612E0  Unknown               Unknown  Unknown
>lapw2              00000000004045AA  Unknown               Unknown  Unknown
>0.005u 0.017s 0:00.04 25.0%     0+0k 32520+16io 94pf+0w
>error: command   /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def   failed
>
>
>
>I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the "rundeltagllb_lapw". Please clear this.
>
>
>Also please let me know whether it is okay to do this delta_x correction including -so and -orb options included.?
>
>Thank you
>
>Shayam
>
>
>On Friday, December 7, 2018 4:34 PM, "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at> wrote:
>
>
>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
>>
>>
>>
>>
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