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WDD880227: ½ð±Ò+1, ¶àлÌáʾ 2012-07-02 10:12:42
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2Â¥: Originally posted by xiaoluoj at 2012-07-01 14:31:01
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3Â¥: Originally posted by mousekingadv at 2012-07-01 21:30:01
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SYSTEM    = Cu/graphene

     PREC    = Medium
     ENCUT = 400
     ISTART  = 0  
     EDIFF   = 1e-5
     EDIFFG  = -2e-2     
    IALGO   = 48         residue pre-conditioned conjugate gradient
    NPAR   =  1
     LPLANE = .TRUE.
     LCHARG =.TRUE

#     NELMIN  = 3         
     LREAL   = On   optimized real space projection
#    ROPT    = 1E-3
#    ISYM    = 0         symmetry off
#    NWRITE  = 1
    ICHARG=11
RWIGS=0.863 1.312
     DIPOLE CORRECTION
#    IDIPOL = 3
  SPIN POLARIZATION SPECIFICATION
  ISPIN   = 2
# NUPDOWN = 2

  IONIC RELAXATION
     NSW     = 0        number of steps for IOM
     NBLOCK  = 1          we don't need to write a lot during geo opt
     IBRION  = -1         (set to 1-2 for geo opt)
     POTIM   = 0.5      1fs for time step = around 40 a.u.
     ISIF    = 2          calculate force, but not stress
     LWAVE =.F.
  LCHG  = .T.

  ELECTRON OCCUPATION
     ISMEAR = 0  occupation forced by INCAR
#    NBANDS = 60

  DOS Stuff
     SIGMA   = 0.1       check T*S to make sure

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5Â¥2012-07-02 11:02:49
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