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?
Tungsten paw pseudopotentials - positive total energy
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dfcox
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Tungsten paw pseudopotentials - positive total energy
Last edited by dfcox on Thu Mar 24, 2011 12:55 pm, edited 1 time in total.
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dfcox
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Tungsten paw pseudopotentials - positive total energy
Nevermind. Stupid mistakes.
Last edited by dfcox on Fri Apr 01, 2011 10:28 am, edited 1 time in total.