[Wien] ELF
reyhaneh ebrahimi
reyhanehebrahimi52 at gmail.com
Sat Oct 22 11:32:45 CEST 2022
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.blaha at 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>”.
> > 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.blaha at tuwien.ac.at
> > <mailto: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
> > <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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> >
> > --
> >
> --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300
> > Email: peter.blaha at tuwien.ac.at <mailto:peter.blaha at 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
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