J. J. Ramsey ha scritto: > If I have a system containing pseudohydrogens each with 1.25 valence > electrons, will PWscf set the calculations up so that each pseudohydrogen > contributes two Kohn-Sham orbitals, one with occupancy 1 and the other with > occupation 0.25? > Dear J.J., Unless you have a multiple of 4 hydrogens, the system shall be metallic. What will QE with the occupations do depends on what you require in the input file.
-- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/
