Dear Prof. Blaha
Thank you very much for your valuable reply to me.
In the next step, I would like to compare the ELF of my compound for
different values of Hubbard parameter (U) using PBE-GGA+U. Can I use
the method (which I explained in my previous Email for PBE-GGA
calculation) to find the effect of U on the ELF using PBE-GGA+U
calculations?
According to “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>”,
it seems that WIEN2k code can not calculate the ELF for PBE-GGA+U
calculations.
Sincerely yours,
Reyhaneh Ebrahimi
On Sat, Oct 22, 2022 at 12:33 AM Peter Blaha
<peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at>> wrote:
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>
>
<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>
>
<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>
>
<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>
>
<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>
>
<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
<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 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>
> <mailto: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>
> <http://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>
<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>
<http://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>
<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> <http://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>
<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>
> <http://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>
<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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> --
>
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