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2Â¥: Originally posted by 171713294 at 2013-04-28 10:48:26
MAGMOM±êÇ©ÉèÖÃÓÐÎÊÌâ°É£¬°ÑÄãµÄincarÌù³öÀ´¿´¿´

SYSTEM = fe
ENCUT = 420
ISTART = 1
ICHARG = 1
ISMEAR = 0
SIGMA = 0.01
LNONCOLLINEAR=.TRUE.
ISPIN = 2
MAGMOM = 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9
LREAL = .FALSE.
PREC = Accurate
POTIM = 0.2
IBRION = -1
ADDRGRID = .TRUE.
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4Â¥: Originally posted by 171713294 at 2013-04-28 17:43:49
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