[Wien] ELF
Peter Blaha
peter.blaha at tuwien.ac.at
Sat Oct 22 09:33:47 CEST 2022
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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>
> --
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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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