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VACUUM CHARGE:               0.1010
    VACUUM VOLUME:            2181.4896
    NUMBER OF ELECTRONS:       297.0000

INCARÉèÖÃ
Startparameter for this Run:
   NWRITE =      2;   LPETIM=F    write-flag & time
   ISTART =      0    job   : 0-new  1-cont  2-samecu
   LWAVE = .FALSE.
LCHARG = .T.
LAECHG=T
ISPIN=2
#ICHARG=11
NPAR =4
Electronic Relaxation 1
   NELM   =    2000
   NELMIN =   5
   EDIFFG = -0.010
   PREC   = A
#  NBANDS = 170
#ISIF=2
Ionic Relaxation
   NSW    =  0      for static cal/.
   NBLOCK =      1 ;   KBLOCK =      5    inner block; outer block
   IBRION =   -1   ionic relax: 0-MD 1-quasi-New 2-CG
   POTIM  =  0.5
   LCORR  =      T    Harris-correction to forces
   ENCUT  = 400  

DOS related values:
#  ENAUG = 400.0
   ISMEAR =-5
#  SIGMA = 0.20
#   EMIN=-10
#   EMAX=10
   LORBIT=11
   NEDOS=3000
Electronic Relaxation 2

    ALGO  =     N !
   LDIAG  =      T    sub-space diagonalisation
   LREAL = A   
  # ROPT  = -2E-4 -2E-4
  # AMIX = 0.3
  # BMIX = 0.0001
#  AMIN_MAG  =0.8
#  BMIN_MAG=0.0001
  # MAXMIX = 40
  NGX =180
  NGY =180
  NGZ = 120
NGXF=180
NGYF=180
NGZF= 120
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3Â¥2020-07-02 21:31:49
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4Â¥2020-07-02 21:38:39
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5Â¥2020-07-17 11:09:13
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lingfaling

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by lingfaling at 2020-07-02 21:31:49
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