DOS from DOSCAR file
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lmiao
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DOS from DOSCAR file
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.
Last edited by lmiao on Tue Nov 08, 2005 7:47 pm, edited 1 time in total.
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admin
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DOS from DOSCAR file
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.
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.
Last edited by admin on Thu Nov 24, 2005 1:36 pm, edited 1 time in total.