What about the "total" total-charge density?
Posted: Tue Dec 04, 2007 9:39 pm
A small question for VASP gurus:
Is there a simple way to ask VASP to dump the "total" -- i.e., negative valence
electron (assuming for simplicity a non-spin-polarized case) + positive ion -- charge
distribution into CHGCAR? Naturally, such charge density should integrate out to zero
instead of the number of valence electrons as in the "standard" CHGCAR.
THX,
Serge
Is there a simple way to ask VASP to dump the "total" -- i.e., negative valence
electron (assuming for simplicity a non-spin-polarized case) + positive ion -- charge
distribution into CHGCAR? Naturally, such charge density should integrate out to zero
instead of the number of valence electrons as in the "standard" CHGCAR.
THX,
Serge