CHARGE vs. OCCUPATIONS

The contents of the data block of occupations, if used, defines the total number of valence electrons and hence the net total charge. In an unrestricted run it also defines the net spin polarization. If the key charge is also used, the program will check that both specifications are consistent.

We strongly recommend to employ this and always specify the net total charge and spin polarization with charge whenever explicit occupation numbers are supplied with occupations, to that the program will check that your occupation numbers result in the total charge and spin polarization that you have in mind.