[Wien] ELF

Sat Oct 22 00:09:03 CEST 2022

Dear Prof. Blaha

Thank you very much for your useful and prompt reply.

Please let me explain my question more clearly.

I am running the wien2k version 21.1 with ubuntu Linux operating system
(with version 5.4.0-47-generic), Fortran compiler, fftw-3.3.8, mpich-3.2,
libxc-5.0.0, and parallel_studio_xe_2020. The purpose of my calculations is
to calculate the ELF quantity for CeIn3. I attached my struct file in the “
https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”. I
used PBE-GGA as the XC potential. I also selected rkmax=7.0, Gmax=16.0, and
K-point=2000 (a mesh with 12 12 12 sizes) for my calculation. Then, I run
the PBE-GGA calculation using the following command:

runsp_lapw -p -so -in1ef -i 400 -cc 0.00001

After the PBE-GGA calculation, I used the following commands in my
executable folder to calculate the ELF.

cp /…/SRC_templates/case.inm_tau ./CeIn3.inm_tau (I attached this file in “
https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”)

cp /…/SRC_templates/case.in5 ./CeIn3.in5 (I attached this file in “
https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”)

x lapw2 -tau -p -so -up

x lapw2 -tau -p -so -dn

x lcore -tau -p -so -up

x lcore -tau -p -so –dn

x mixer -tau

create_elf_lapw -up -VX_ELF

The following lines are written by wien2k after the create_elf_lapw -up
-VX_ELF

command line:

………………………………………………….

Doing VX_TAU

VAL changed to TOT in pbe.in5

LAPW5 END

0.301u 0.016s 0:00.33 93.9% 0+0k 0+880io 0pf+0w

pbe.rho_VX_TAU and pbe.rho_onedim_VX_TAU have been created

Doing VX_TAUTF

 LAPW0 END

9.613u 0.168s 0:02.58 378.6%    0+0k 0+12736io 0pf+0w

TOT changed to VAL in pbe.in5

LAPW5 END

1.987u 0.099s 0:00.57 363.1%    0+0k 0+880io 0pf+0w

pbe.rho_VX_TAUTF and pbe.rho_onedim_VX_TAUTF have been created

Doing VX_TAUW

 LAPW0 END

9.477u 0.164s 0:02.53 380.6%    0+0k 0+12736io 0pf+0w

TOT changed to VAL in pbe.in5

LAPW5 END

2.002u 0.080s 0:00.57 364.9%    0+0k 0+880io 0pf+0w

pbe.rho_VX_TAUW and pbe.rho_onedim_VX_TAUW have been created

0.015u 0.003s 0:00.01 100.0%    0+0k 0+320io 0pf+0w

STOP create_rho

pbe.rho and pbe.rho_onedim have been created for VX_ELF

I attached all of my output files i.e.,

CeIn3.rho

CeIn3.rho_VX_TAU

CeIn3.rho_VX_TAUTF

CeIn3.rho_VX_TAUW

CeIn3.output5

 in  “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”.

Then we plot “CeIn3.rho” using xcrysden by “render pre-Calculated
Density”  option
in it. I attached our results “ceIn3_1” and “ceIn3_2” in png format in the “
https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”.

According to “[Wien] elf calculations ? (narkive.com)
<https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”,
should we also select 38 in “case.in0” and replace “NR2V” with “R2V” for
our ELF calculations?

Sincerely yours,

Reyhaneh Ebrahimi

On Fri, Oct 21, 2022 at 8:08 AM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> The ELF is in case.rho.  Same format as a density plot with x lapw5.
> Use xcrysden (--help for syntax) for plotting.
>
> Am 21.10.2022 um 13:07 schrieb reyhaneh ebrahimi:
> > Dear WIEN2K users,
> >
> > I would like to compare the electron localization function (ELF) of my
> > compound using PBE-GGA and PBE-GGA+U. According to section 5.10.13 of
> > the WIEN2k-V21.1 userguide, the ELF can be calculated using the
> > “create_elf _lapw” command. But when we used this command after the
> > PBE-GGA calculation, the following sentence is written by WIEN2k code:
> >
> > “can be created by: cp /……./SRC_templates/case.inm_tau; x lapw2 -tau; x
> > lcore -tau; x mixer -tau”
> >
> > Therefore, we copied “case.inm_tau” and “case.in5” from our “SRC_
> > templates” folder and then executed the “lapw2, lcore and mixer” with
> > “-tau” switch.
> >
> > Then, we used the  “create_elf_lapw” command:
> >
> > create_elf -VX_ELF  -up
> >
> > Our outputs are:
> >
> > case.rho
> >
> > case.rho_VX_TAU
> >
> > case.rho_VX_TAUTF
> >
> >   case.rho_VX_TAUW
> >
> > Would you please help me which of the above files is the output for ELF?
> >
> > According “[Wien] elf calculations ? (narkive.com)
> > <
> https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”,
> should we select 38 in case.in0 and replace NR2V by R2Vfor our ELF
> calculations, too?
> >
> > For PBE-GGA+U calculations, can we use the above method to find the
> > effect of U on the ELF? About “Re: [Wien] ELF calculation
> > (mail-archive.com)
> > <
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>”and
> “Re: [Wien] ELF calculation (mail-archive.com) <
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>”,
> this seems that WIEN2k code can not calculate the ELF for PBE-GGA+U
> calculations. If this matter is true, would you please help me to find a
> way to calculate the ELF for PBE-GGA+U calculations using different values
> of U.
> >
> > About “Re: [Wien] ELF calculation (mail-archive.com)
> > <
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html>”,
> It seems that using CRITIC2 code we can calculate the ELF after PBE-GGA+U
> calculations. Is it correct? If Yes, would you please, guide me how can I
> calculate the ELF after PBE-GGA+U calculationsin WIEN2k code using critic2
> code?
> >
> > Thank you very much,
> >
> > Sincerely yours,
> >
> > Reyhaneh Ebrahimi
> >
> >
> > _______________________________________________
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> > 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    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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