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DOS from DOSCAR file

Posted: Tue Nov 08, 2005 7:47 pm
by lmiao
Hi, Why the DOS is different every time I resumit the same job. I did not change any condition, but just rerun the job, however the DOSCAR is then totally different. Is it supposed to be correct? Also, if projected DOS is calculated, why there is always a DOS for d orbital although the atom does not have d orbital at all, say C or O, shall I just neglect it? Thank you.

DOS from DOSCAR file

Posted: Thu Nov 24, 2005 1:36 pm
by admin
1) this should not be, probably you took some wrong input. The DOS are very well reproducible if all input is kept the same.
2) the local partial charges are calculated from the l-like projectors
of the charge which is found within RWIGS if you set LORBIT=1 or 2. due to the symmetry of impeding chage, there may be higher l contributions.