In principle there are 2 ways how to calculate ELF.
The "old" way was to calculate ELF directly in lapw0, but this leads to
fairly large discontinuities at RMT. This is what the old hints on the
mailing list refer to.
Therefore we created a couple of years later a new script (create_elf),
which calculates tau, tauw and tautf separately in the desired plane and
the script forms from these 3 datasets the ELF.
This is the recommended way and it seems you have done it ok.
PS: If one is new to a certain approach, usually one would first try to
reproduce a calculation from literature, i.e. calculate ELF and compare
it with the plots in literature. Only if one knows how it works, one
would apply it to the desired compound.
Am 22.10.2022 um 00:09 schrieb reyhaneh ebrahimi:
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 CeIn_3 . I attached my
struct file in the
“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<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
<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
<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
<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
<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.bl...@tuwien.ac.at
<mailto:peter.bl...@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
<http://narkive.com>)
>
<https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations
<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 <http://mail-archive.com>)
>
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>>”and “Re: [Wien] ELF
calculation (mail-archive.com <http://mail-archive.com>)
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html
<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
<http://mail-archive.com>)
>
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html
<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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