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site projected DOS calculations

Posted: Thu Jul 21, 2011 11:51 pm
by badrinarayanan85
Dear VASP user,

I have performed non-spin polarized calculations in VASP on a system periodic in all three dimensions with periodic cell vectors say a1,a2 and a3 (they are non-orthogonal). I have obtained a DOSCAR file with the DOS projected at every site and angular momenta (s p d).

1) I would like to know in what order are the s, p, d DOS are written in the DOSCAR file.

2) Also I would like to know how these columns correspond to the three periodic vectors I have specified in the POSCAR (what would something like say a px mean in terms of three periodic vectors in POSCAR).

Thanks,

Badri

site projected DOS calculations

Posted: Wed Aug 31, 2011 4:18 pm
by admin
the data are ordered as -ml ... 0l +ml for each l (s,p,d)