[Pw_forum] Question on how PWscf handles fractional electrons of pseudohydrogens

Lorenzo Paulatto paulatto at sissa.it
Tue Dec 16 09:03:29 CET 2008

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
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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