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
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.
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
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