[Pw_forum] "charge is wrong" error in semiconductor slab calculation
giannozz at democritos.it
Wed Dec 3 16:04:04 CET 2008
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 Giannozzi, Democritos and University of Udine, Italy
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