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xiaoyaobeiji

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SYSTEM =V bulk

Startparameter for this Run:

   NWRITE =      1;   LPETIM=F    write-flag & time

   ISTART =      0    job   : 0-new  1-cont  2-samecu

   LWAVE = .FALSE.

   LCHARG=.FALSE.

Electronic Relaxation 1

   NELM   =    2000

   NELMIN =   5

   EDIFFG = .1E-4

   EDIFF  = .1E-5

   PREC   = Accurate

Ionic Relaxation

   NSW    = 1000      for static cal/.

   ISPIN  = 2

   IBRION = 1   ionic relax: 0-MD 1-quasi-New 2-CG

   POTIM  =  0.5

   LCORR  =  T    Harris-correction to forces

DOS related values:

   ISMEAR = 1

   SIGMA = 0.01

Electronic Relaxation 2

   IALGO  =  48    algorithm

   LDIAG  =   T    sub-space diagonalisation

   LREAL =   .FALSE.

   ROPT  = -2E-4 -2E-4 -2E-4
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