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gavinliu7390

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zdhlover(½ð±Ò+2,VIP+0):»¶Ó­³£À´½»Á÷ÌÖÂÛ 11-19 23:58
SYSTEM = your case
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ISMEAR = -5
NSW = 60
IBRION = 5
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POTIM = 0.0005
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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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dummy1

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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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gavinliu7390

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fegg7502(½ð±Ò+1,VIP+0):thank you very much! 11-23 01:59
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wuchenwf

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fegg7502(½ð±Ò+1,VIP+0):thank you very much! 11-23 01:59
405963512(½ð±Ò+1,VIP+0): 12-1 14:27
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6Â¥2009-11-22 20:38:10
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zdd2008

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zdhlover(½ð±Ò+1,VIP+0):»¶Ó­³£À´½»Á÷ÌÖÂÛ 11-27 01:09
ÒýÓûØÌû:
Originally posted by wuchenwf at 2009-11-22 20:38:
vasp¸ø²»³ö£¬Â¥ÉÏ˵µÄÄǸö¡£¶øÇÒvasp±¾ÉíÖ»ÄÜËãgammaµãµÄ£¬±ØÐë½áºÏphonon²ÅÐС£

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7Â¥2009-11-26 22:40:00
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stractor

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405963512(½ð±Ò+1,VIP+0): 12-1 14:27
zxzj05(½ð±Ò+1,VIP+0):ÌÖÂÛ½±Àø£¡ 12-1 22:26
VASP¼ÆËãGµãµÄƵÂÊÖ÷ÒªÉèÖÃÕ⼸¸ö²ÎÊý£ºIBRION=5£¬NSW=1£¨´óÓÚ0¼´¿É£©£¬
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