[Wien] ELF

[Peter Blaha]

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) 
> <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) 
> <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 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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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