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FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    11.84580    11.84580    11.84580
  Ewald    1223.83420  1231.72516 -1753.82933     0.00000     0.00000     0.00000
  Hartree  1199.50298  1201.90716 -1177.06490     0.00000     0.00000     0.00000
  E(xc)     -57.55665   -57.59624   -59.87916     0.00000     0.00000     0.00000
  Local   -2603.83155 -2612.99666  2720.52797     0.00000     0.00000     0.00000
  n-local   -12.23578   -13.54492   -12.15478     0.08818     0.00000     0.00000
  augment    -1.40512    -1.40962    -1.31894     0.00000     0.00000     0.00000
  Kinetic   229.49916   238.74199   271.32154    -4.37353     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.34696    -1.32733    -0.55181     0.00000     0.00000     0.00000
in kB    -150.63161  -19.32335    -8.03326     0.00000     0.00000     0.00000
  external pressure =      -59.33 kB  Pullay stress =        0.00 kB

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gaozhibin

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3Â¥: Originally posted by bjwang at 2016-03-27 20:59:15
ÉÏÃæÎÄÏ×µÄÌâĿΪ£ºGraphene Mechanics: Current Status and Perspectives...

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