J. J. Ramsey wrote: > Interesting. Without the pseudohydrogens, there are only 32 (valence) > electrons.
since the pseudohydrogens have charge 1.25, you get by default 32+2*1.25=34.5 electrons. If you want a different number of electrons, you have to specify it in variable "nelec" Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
