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

[J. J. Ramsey]

----- Original Message ----

> From: Lorenzo Paulatto <paulatto at sissa.it>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Sent: Tuesday, December 16, 2008 3:03:29 AM
> Subject: Re: [Pw_forum] Question on how PWscf handles fractional electrons of pseudohydrogens
> 
> 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.

Actually, I do have a multiple of 4 pseudohydrogens, 250 electrons total. I did set the "occupations" variable to "smearing", though.