[Wien] ELF
Peter Blaha
peter.blaha at tuwien.ac.at
Thu Oct 27 11:35:22 CEST 2022
In what sense is it different ?
We write ELF in terms of tau's and not chi, but that should be
equivalent. Check the definitions of tau_w and tau_TF as compared to chi.
What means "very different ELF" ? Remember, we have an "all-electron
ELF", where the densities near the atoms differ considerable from the
pseudopotential densities.
Also: same magnetic structure, ... ?
Am 27.10.2022 um 00:11 schrieb Kateryna Foyevtsova:
> 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
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>
--
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Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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