Dear Sir Paulatto, is it necessary to generate a new pseudopotential corresponding to the new occupations because the example doesnt do so. it uses Al pseudopotential corresponding to occupations nl l occ 3S 0 2.00 3P 1 1.00 3D 2 0.00
whereas the occupations card reads OCCUPATIONS 1.0 1.0 1.0 1.0 0.0 0.0 1.0 1/3 1/3 1/3 sincerely, Sreekar Guddeti BTech + MTech Engineering Physics IIT Bombay India > > Can somebody clearly tell me how to define occupations from input. I > cant ... .... > It's quite easy, actually, there are only a couple of points you have to > keep in mind: > > 1. if nspin=1 occupations can go from 0 to 2, you have to specify the > occupation from the lower to the highest band and the sum of the > occupations will have to be the number of electrons; > > 2. if nspin=2 occupations go from 0 to 1, you specify the occupation for > spin up first, then for spin down (always on a newline); > > Let's say you want to reproduce the calculation of the Cr isolated atom, > with semicore states in valence: 3s2 3p6 4s1 3d5 4p0 > > first with nspin=1 and spherical (as it is done in ld1.x): > OCCUPATIONS > 2 2 2 2 1 1 1 1 1 1 0 0 0 > !3s2 3p6 4s1 3d5 4p0 > > then spin polarized (nspin=2), according to Hund's rule you have to > maximize the total angular momentum: > OCCUPATIONS > 1 1 1 1 1 1 1 1 1 1 0 0 0 > 1 1 1 1 0 0 0 0 0 0 0 0 0 > !3s2 3p6 4s1 3d5 4p0 > .... -- Sreekar Guddeti -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/b6c13c72/attachment.htm
