bug in ELF?

Message

ekadants · #1 Post by **ekadants** » Thu Nov 24, 2011 7:22 pm

Hi,

I am trying to calculate a certain function of electron density
by modifying elf.F and dumping it into ELFCAR
instead of ELF. As a simple test, I just dump electron density
computed inside elf.F.

The density, when visualized, looks reasonable
but seems to be rotated with respect to the atomic positions in the ELFCAR or POSCAR files. My test system is a simple molecule inside cubic supercell.

Also I computed ELF in a slab geometry. The elf pattern in the vacuum region looks like a reflection of the ELF pattern in the covalently bonded region.

I suspect symmetrization bug in elf.F or something else like me being completely wrong.

My question is did someone try to compute ELF or use
quantities inside elf.F in their research (slabs, simple test cases
C2H2, C2H4, C2H6, bulk with symmorphic/nonsymmorphic space groups)?

Best regards,
ekadants

ekadants · #2 Post by **ekadants** » Thu Nov 24, 2011 9:24 pm

Addition: I am using vasp 5.2