"x lapw2 -all X Y" and "x lapw0" are done by run_deltagllb_lapw.
When run_deltagllb_lapw is finished, the only thing to do is to read
the value of :DELTAXC in case.scf0 (which is in Ry) and add it to the
band gap (:GAP) from case.scf.
Use also "-ec ..." and/or "-cc ..." for the GLLB calculation.
"-so" can be used with "-gllb", but not "-orb".
On Sunday 2018-12-09 01:39, shaymlal dayananda wrote:
Date: Sun, 9 Dec 2018 01:39:43
From: shaymlal dayananda <kcsdayana...@yahoo.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] GLLB-SC potential
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 $WIENROOT/SRC-templates/template.in_vresp MgO.inm_vresp
5. run_lapw -gllb -i 150
6. save_lapw GLLB
7 run_deltagllb_lapw
This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X
Y" and it crashed.
[ADC@login2 MgO]$ 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@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, "t...@theochem.tuwien.ac.at"
<t...@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 <kcsdayana...@yahoo.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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, "t...@theochem.tuwien.ac.at"
<t...@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
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_______________________________________________
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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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Wien@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
