Re: [Wien] ELF

2022-10-21 Thread 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

Re: [Wien] ELF

2022-10-21 Thread 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.

[Wien] ELF

2022-10-21 Thread 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