site projected DOS calculations
Posted: Thu Jul 21, 2011 11:51 pm
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
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