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xiaoboy185

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2011Äê 11Ô 26ÈÕ ÍÁê×ÈÕ 15:26:01 JST
running on    8 nodes
distr:  one band on    1 nodes,    8 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  Ce O
POSCAR found :  2 types and   24 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(           1 )
reading WAVECAR
entering main loop
       N       E                     dE             d eps       ncg     rms          ort
DAV:   1     0.146150446413E+05    0.14615E+05   -0.29194E+05   720   0.617E+03
DAV:   2     0.490995164985E+04   -0.97051E+04   -0.93665E+04   720   0.165E+03
DAV:   3     0.229534655490E+04   -0.26146E+04   -0.22477E+04   720   0.558E+02
DAV:   4     0.140451370650E+04   -0.89083E+03   -0.83011E+03   720   0.274E+02
DAV:   5     0.100895665440E+04   -0.39556E+03   -0.38679E+03   720   0.163E+02
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SYSTEM =gas

   PREC = normal
   ISTART = 0
   ICHARG = 2
   ISPIN  = 1
#   LDAU = .TRUE.
#   LDAUL = 3 1
#   LDAUU = 6 6
#   LDAUJ = 0 0
#   LDAUTYPE = 2
   ENCUT = 500


HFCALC
   LHFCALC = .TRUE.
   ALGO = Damped
   TIME = 0.5
   LMAXFOCK = 4
   NKRED = 2
   HFSCREEN = 0.2
   PRECFOCK = Normal
   ENCUTFOCK = 0
   NKRED = 2

Electronic Relaxation
   NELM   = 90
#   NELMIN = 4
#   NELMDL = 10
   EDIFF  = 1E-4

Ionic Relaxation
   IBRION = 1
   NSW = 50
   ISIF = 3
   EDIFFG = -0.01

PC-function and elect
#   IALGO = 48
#   ALGO = Fast
    LREAL = A
#   NSIM = 4

DOS related values:
#  LHFCALC = .TRUE
#  HFSCREEN = 0.2
   ISMEAR =     0
#  SIGMA = 0.05
#  LORBIT= 11
   LMAXMIX = 6
#   NBANDS = 100

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xiaoboy185

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franch(½ð±Ò+2): лл»ØÌû½»Á÷ 2011-12-26 19:19:17
xiaoboy185(½ð±Ò+10): 2012-01-09 20:10:20
ÒýÓûØÌû:
5Â¥: Originally posted by guoshukuan at 2011-12-25 21:32:29:
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6Â¥2011-12-25 22:19:24
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6Â¥: Originally posted by liliangfang at 2011-12-25 22:19:24
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