Tungsten paw pseudopotentials - positive total energy
Posted: Thu Mar 24, 2011 12:55 pm
I am using a small, 4 atom cell for FCC tungsten metal for a static run at the experimental lattice parameter. When I use the PAW_PBE W_pv pseudopotential I get a positive total energy, but if I use the PAW_PBE W I get a reasonable negative total energy.
For both runs I used identical INCAR, POSCAR, and KPOINTS files, and both . Are there any known issues with the W_pv PAW pseudopotential, or are there some additional flags I need to set for W_pv?
For both runs I used identical INCAR, POSCAR, and KPOINTS files, and both . Are there any known issues with the W_pv PAW pseudopotential, or are there some additional flags I need to set for W_pv?