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System = CaFe2As2 band
PREC = Acurate
ISPIN = 1
ISTART = 0
ICHARG = 2
EDIFF = 10E-5
ISIF = 2
NSW = 0
IBRION = 2 #CG
ISYM = 0
NPAR = 1

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System=CaFe2as2
1.000
0.000000000000001 2.725099999999999 5.832300000000000
2.753099999999999 -0.000000000000001 5.832300000000000
2.753099999999999 2.725099999999999 0.000000000000000
1 2 2
Fractional
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000
-0.2500000000000000 -0.2500000000000000 -0.2500000000000000
0.3664500117301947 0.3664500117301946 -0.3664500117301946
-0.3664500117301947 -0.3664500117301947 0.3664500117301947

[ Last edited by Prettyswan on 2010-7-3 at 19:32 ]
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gavinliu7390

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Prettyswan(½ð±Ò+1):лл²ÎÓë
hedaors(½ð±Ò+1):лл½»Á÷ 2010-07-04 13:07:38
Prettyswan(½ð±Ò+1): 2010-07-07 17:11:13
Prettyswan(½ð±Ò+1): 2010-07-07 17:13:19
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Prettyswan

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gavinliu7390(½ð±Ò+1):лл½»Á÷£¡ 2010-07-04 10:11:04
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gump_813276

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Prettyswan(½ð±Ò+1):лл²ÎÓë
hedaors(½ð±Ò+1):лл½»Á÷ 2010-07-04 13:07:44
Prettyswan(½ð±Ò+1): 2010-07-07 17:11:22
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4Â¥2010-07-04 10:25:23
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Prettyswan

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by gump_813276 at 2010-07-04 10:25:23:
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