the total number of electrons is written in OUTCAR (NELECT), NBANDS should be chosen such that there are always a few empty bands.
maybe you should start your calculation with a reasonable choice for the MAGMOM s of each atomic species? This sometimes improves convergence significantly.
please also check whether the bad convergence might be due to unreasonable inter-atomic distances
for spin-polarized systems, please always set VOSKOWN=1 if you use the PW91 pseudopotentials.
Calcium potentials
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Calcium potentials
Last edited by admin on Fri Feb 04, 2011 3:49 pm, edited 1 time in total.