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zdhlover(½ð±Ò+1,VIP+0):»¶Ó­³£À´½»Á÷ÌÖÂÛ 11-27 01:09
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Originally posted by wuchenwf at 2009-11-22 20:38:
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SYSTEM = your case
PREC=Accurate
ENCUT = 500  # ÊÕÁ²²âÊÔ
ISTART = 0
ISMEAR = -5
NSW = 60
IBRION = 5
NFREE = 2
EDIFF = 1E-5
POTIM = 0.0005
LWAVE = .FALSE.
LCHARG = .FALSE.
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2Â¥2009-11-19 22:47:50
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cindyzxx

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Originally posted by gavinliu7390 at 2009-11-19 22:47:
SYSTEM = your case
PREC=Accurate
ENCUT = 500  # ÊÕÁ²²âÊÔ
ISTART = 0
ISMEAR = -5
NSW = 60
IBRION = 5
NFREE = 2
EDIFF = 1E-5
POTIM = 0.0005
LWAVE = .FALSE.
LCHARG = .FALSE.
ʵ¼Ê£¬ÎÒ¾õµÃÓà ...

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3Â¥2009-11-20 09:09:26
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ÒýÓûØÌû:
Originally posted by gavinliu7390 at 2009-11-19 22:47:
SYSTEM = your case
PREC=Accurate
ENCUT = 500  # ÊÕÁ²²âÊÔ
ISTART = 0
ISMEAR = -5
NSW = 60
IBRION = 5
NFREE = 2
EDIFF = 1E-5
POTIM = 0.0005
LWAVE = .FALSE.
LCHARG = .FALSE.
ʵ¼Ê£¬ÎÒ¾õµÃÓà ...

4Â¥2009-11-22 09:31:14
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