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ÇâÆø·Ö×ӵĽâÀëÄÜ£¬Ò²¾ÍÊǽáºÏÄÜ,¸ù¾Ý×ÊÁÏÖиø³öµÄÊÇÔ¼4.48eV¡£(G. Kresse & J. Hafner, Surface Sci. 459 (2000) 287)
   
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  INCAR:
  SYSTEM = H atom in a box
  ISMEAR = 0 ! Gaussian smearing
  SIGMA = 0.01
  ENCUT = 350.0

  KPOINTS:
  Automatic mesh
   0
   Monkhorst Pack
   1 1 1
   0. 0. 0.
   
  POSCAR:
  H atom in a box
  1.0 ! universal scaling parameters
  7.0 0.0 0.0 ! lattice vector a(1)
  0.0 8.0 0.0 ! lattice vector a(2)
  0.0 0.0 9.0 ! lattice vector a(3)
  1 ! number of atoms
  cart ! positions in cartesian coordinates
  0 0 0

  ÓÃÉÏÊöÎļþ¼ÆËãµÃµ½ TOTEN(H) = +0.000854eV (H atom)£¬ÓÃPAW_GGAµÃµ½ÀàËÆ½á¹û¡£
   
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  SYSTEM = H2 dimer in a box
  ISMEAR = 0 ! Gaussian smearing
  NSW = 5 ! 5 ionic steps
  IBRION = 2 ! use the conjugate gradient algorithm
  ENCUT = 350.0
  POTIM = 0.1

  KPOINTS:
  Automatic mesh
   0
   Monkhorst Pack
   1 1 1
   0. 0. 0.

  POSCAR:
  H2 molecule in a box
  1.0 ! universal scaling parameters
  8.0 0.0 0.0 ! lattice vector a(1)
  0.0 8.0 0.0 ! lattice vector a(2)
  0.0 0.0 8.0 ! lattice vector a(3)
  2 ! number of atoms
  cart ! positions in cartesian coordinates
  0 0 0 ! first atom
  0 0 0.5 ! second atom

  ¸ù¾Ý¶¨Ò壬E=-(TOTEN(H2)-2*TOTEN(H)) = 6.68eV£¬¼ü³¤ = 0.75102 A¡£±ÈÎÄÏ×ÖеĽáºÏÄÜ´óÁ˲»ÉÙ¡£ ³öÏÖÉÏÊö½á¹ûµÄÔ­ÒòÊÇÔÚ¼ÆËãµ¥¸öHÔ­×ÓÄÜÁ¿µÄʱºòûÓÐÖ¸¶¨»ù̬Ϊspin polarized state¡£ÎªÁ˵õ½ÕýÈ·µÄ½âÀëÄÜ£¬¼ÆËãµ¥¸öHÔ­×ÓÄÜÁ¿µÄʱºòÐèÒªÖ¸¶¨ISPIN=2¡£¼ÓÉÏÒÔÉϵÄtagºó£¬TOTEN(H atom [spin-polarized])=-1.10351 eV£¬Óù«Ê½ÖØÐ¼ÆËã½âÀëÄÜ£º

  E_binding=-(TOTEN(H2)-2*TOTEN(H [spin-polarized ])) = 4.48eV

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sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-03-19 17:14:24
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sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-03-19 17:14:14
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Originally posted by zdhlover at 2009-06-26 20:34:05:
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sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-03-19 17:14:31
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Originally posted by fangyongxinxi at 2011-03-19 16:49:55:
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sunyang1988(½ð±Ò+1): ллָµã 2011-03-26 20:36:16
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Originally posted by fangyongxinxi at 2011-03-19 16:24:53:
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