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[ÇóÖú] VASP ×ÔÇ¢ÖÐÓöµ½µÄÎÊÌ⣬Çó¸ßÊÖ°ïæ

VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix
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!................................................
ISTART = 0
ICHARG = 2
NSW = 0
IBRION = -1
ISPIN = 2  
!.................................................
ENCUT = 360
ISMEAR = 0         
SIGMA = 0.06
ISIF = 2         
!...........................partial charge
!LPARD =.TRUE.
!NBMOD = -2
!EINT = -3.49 -3.29
!LSEPB=.FALSE.
!LSEPK=.FALSE.
!...................................................
EDIFF = 1E-4
EDIFFG = -0.02
!MAGMOM = 0 0 5 -5  6*0
!RWIGS = 1.15 1.33   
LORBIT = 10
POTIM = 0.4
LREAL=Auto
!.................................................
SYSTEM = CdS
PREC = Accurate
LPLANE = .TRUE.
LSCALU = .FALSE.
NSIM   = 12
ALGO = Fast
NPAR = 1
SYMPREC = 1E-4
ISYM = 2
LMAXMIX = 4
!LMAXMIX = 6
!LDAU = .TRUE.
!LDAUTYPE = 2
!LDAUL = -1 2 -1
!LDAUU = 0 4 0
!LDAUJ = 0 0 0
!ICHAIN=5

KPOINTS

Automatic generation
0
G
6   6   1
0.0  0.0   0.0
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jugengfans

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fzx2008: ½ð±Ò+1, лл»ØÌû£¡ 2013-03-08 20:12:54
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fzuer

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chanhei

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fzx2008: ½ð±Ò+1, лл»ØÌû£¡ 2013-03-08 20:13:00
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4Â¥2013-03-07 22:32:50
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3Â¥: Originally posted by fzuer at 2013-03-07 21:03:22
Ê×ÏȽ¨Òé×Ðϸ¼ì²é½á¹¹¼´POSCARÎļþ

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ÒýÓûØÌû:
4Â¥: Originally posted by chanhei at 2013-03-07 22:32:50
POSCARÎļþÄØ£¿°ÑPOSCARµÄÄÚÈÝ·¢Ò»Ï°ɣ¬Ó¦¸ÃÊÇÄÄÀïÓÐÎÊÌâµÄ.

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2Â¥: Originally posted by jugengfans at 2013-03-07 21:02:33
ISYM = 2ÊDz»ÊÇÒª¸Äµô£¿²»ÓöԳÆÐÔÊÔÊÔÄØ

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