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fly_elephan

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SIGMA=0.1
NSW=0
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PREC=Accurate
RWIGS=1.402 1.233

KPOINTS
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rec
0 0 0        !gamma
0.5 0.5 0        !X

0.0 0.0 0.0        !gamma
0.5 0.5 0.5        !L
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fly_elephan(½ð±Ò+1):лл²ÎÓë
fly_elephan(½ð±Ò+1): ллָ½Ì~ 2011-05-13 11:54:33
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k-points along high symmetry lines 10
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hn19870519

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fly_elephan(½ð±Ò+1): ·Ç³£¸Ðл~ 2011-05-13 11:56:02
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k-points along high symmetry lines
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enola

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fly_elephan(½ð±Ò+1):лл²ÎÓë
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Originally posted by fly_elephan at 2011-05-13 10:49:04:
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tider

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fly_elephan(½ð±Ò+1):лл²ÎÓë
INCAR
SYSTEM=fcc Si
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ENCUT=240
EDIFFG=-0.02£¨ÎªÊ²Ã´Õâô´ó£©
ISMEAR=0
SIGMA=0.1
NSW=0
IBRION=-1
PREC=Accurate
RWIGS=1.402 1.233
5Â¥2011-05-17 08:15:59
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fly_elephan

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ÒýÓûØÌû:
Originally posted by tider at 2011-05-17 08:15:59:
INCAR
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SIGMA=0.1
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PREC=Accurate
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