yaoxinxin at mail.sdu.edu.cn
Tue Mar 27 03:39:07 CEST 2007
I got a problem when using projwfc.x .
At first, I calculated "vc-relax" for Ge62Mn2 system. Then I did the
post-process dos.x and projwfc.x . For two different structures--two Mn atoms at
nearest or farthest distances, the scale of output of dos.x is approximate to each
other , and the maximum dos is about 30. But the scale of output of projwfc.x is
significantly different. For the farthest distance structure, the maximum dos of
Mn3d is about 15, which seems to be reasonable, whearas for
the nearest distance structure, the maximum dos of Mn3d is only about 0.1 . Why
did this happen?
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