Re: [Wien] ELF

Wed, 26 Oct 2022 15:11:39 -0700 

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.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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