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hai951753

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[ÇóÖú] vasp ÇóBEµÄµ¥Ô­×ÓÄÜÁ¿INCARÔõôÉèÖà ÒÑÓÐ1È˲ÎÓë

vasp¸øµÄÀý×ÓO atom spinpolarized low symmetry
INCAR
SYSTEM = O atom in a box
ISMEAR = 0  ! Gaussian smearing
SIGMA  = 0.01
ISPIN =  2  ! spin polarized calculation

½á¹ûÊÇE0= -.79573180E+00


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SYSTEM = Ni
ENCUT = 500
ISYM = 0 ! no symmetry
ISPIN = 2 ! allow for spin polarisation
!VOSKOWN = 1 ! this is important, in particular for GGA   Õâ¸öÈ¥µôÁË£¬vaspÖÐ˵PW91ÓÃ1£¬ÎÒÓõÄPBEÊÆ
ISMEAR = 0 ! Gaussian smearing, otherwise negative occupancies
SIGMA = 0.01 ! intermid. smearing width           Ô­Öµ0.1
AMIX = 0.2 ! mixing set manually
BMIX = 0.0001
NELM = 20 ! 20 electronic steps
ICHARG = 1
Á¬ÐøÌá½»Á½´Î£¬µÚÒ»´Îµç×Ó²½²»ÊÕÁ²£¬µÚ¶þ´ÎÊÕÁ²E0= -.65321068E+00¡¢¡¢¡¢¡¢ÎªÊ²Ã´Á½¸öÄÜÁ¿²»Ò»Ñù£¿Äĸö¿ÉÐÅ£¿
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wmy8802217

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2Â¥2014-09-18 17:04:47
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hai951753

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2Â¥: Originally posted by wmy8802217 at 2014-09-18 17:04:47
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