[Wien] ELF
Kateryna Foyevtsova
foyevtsova at phas.ubc.ca
Thu Oct 27 00:11:03 CEST 2022
Dear Prof. Blaha,
I've learned from this thread that it's now possible to calculate ELF in
wien2k.
I wonder though why the ELF expression presented in the manual seems to
be different from that in A. D. Becke and K. E. Edgecombe, J. Chem.
Phys. 92,
5397 (1990).
Also, the ELF from wien2k is very different from the ELF calculated in
Quantum Espresso, at least in the case of NdNiO2.
Thank you,
Kateryna
On 2022-10-22 03:29, Peter Blaha wrote:
> Yes, you can do it.
>
> PS: GGA+U is only correct when you use case.inm_tau (which you have
> done), not with the old way with case.inm_vresp !!
>
> Am 22.10.2022 um 11:32 schrieb reyhaneh ebrahimi:
>> 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
>> <mailto: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>
>> >
>>
>> <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.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
>> > <mailto: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>
>> > <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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>> >
>> > --
>> >
>> --------------------------------------------------------------------------
>> > 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> <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 <mailto:peter.blaha at tuwien.ac.at>
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--
Kateryna Foyevtsova, PhD
Research Associate
Stewart Blusson Quantum Matter Institute
The University of British Columbia | Vancouver
261C - 2355 East Mall | Vancouver BC | V6T 1Z4 Canada
Phone +1 (604) 822-8545
foyevtsova at phas.ubc.ca
www.sbqmi.ubc.ca
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