[Wien] GLLB-SC potential
shaymlal dayananda
kcsdayananda at yahoo.com
Sun Dec 9 13:56:54 CET 2018
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 PBE3 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 $WIENROOT/SRC-templates/template.in_vresp MgO.inm_vresp5. run_lapw -gllb -i 150
6. save_lapw GLLB7 run_deltagllb_lapw
This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed.
[ADC at login2 MgO]$ 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
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>
>
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