[Wien] ELF

[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)
<https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”,
should we select 38 in case.in0 and replace NR2V by R2V for 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)
<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>”,
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)
<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 calculations in WIEN2k code using critic2
code?



Thank you very much,

Sincerely yours,

Reyhaneh Ebrahimi
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