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9Â¥2009-09-29 14:44:04
hlshi
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huangshp(½ð±Ò+1,VIP+0):лл 9-28 14:36
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huangshp(½ð±Ò+1,VIP+0): 9-29 22:18
huangshp(½ð±Ò+1,VIP+0):лл 9-28 14:36
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huangshp(½ð±Ò+1,VIP+0): 9-29 22:18
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nkleof
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huangshp(½ð±Ò+1,VIP+0):ллÌáÐÑ 9-28 14:38
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huangshp
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- Ìû×Ó: 265
- ÔÚÏß: 159.6Сʱ
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- ×¢²á: 2009-04-14
- ÐÔ±ð: MM
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ISIF=2 IBRION=2 NSW=1000 ISMEAR=0 SIGMA=0.2 ENCUT=400 ALGO = Fast GGA= 91 VOSKOWN = 1 LWAVE= F LCHARG=F EDIFFG=-0.02 ISPIN=2 MAG=16*0 16*0 1*2 1*(-2) 4*0 2*0 2*0 LREAL= Auto LDAU= .True. LDAUTYPE =2 LDAUL = -1 2 -1 -1 -1 -1 !l-quanteraction is added LDAUU = 0.0 7.8 0 0 0 0 !Effteraction parameter LDAUJ = 0.0 0.0 0.0 0.0 0.0 0.0 !Ef interaction parameter ÎÒµÄINCARÉèÖÃÈçÉÏ |
4Â¥2009-09-28 14:38:10














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