ELFCAR mismatch with atoms position
Posted: Wed Jul 24, 2013 8:14 am
Hello, I am trying to calculate rutile TiO2 system with a Oxygen vacancy in it. My problem is that when I try to export ELFCAR to examine the conditions around the vacancy site, I find out that the output ELF doesn't match with atom positions and the cell shape. I tried lev00 and VESTA and VASPVIEWER and they all give wrong results. ELF peaks at places where it should not. And ELF should take large values around Oxygen atoms, however ELF are quite smooth around Oxygens. Furthermore, ELF didn't fill the full space of the cell, left a slab void of data. It seems that the sequence of Axis are not correct.