Attachment 'Fe-anti.py'

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   1 from Dacapo import Dacapo
   2 from ASE import Atom, ListOfAtoms
   3 
   4 
   5 a = 2.87
   6 bulk = ListOfAtoms([Atom('Fe', (0,   0,   0),   magmom=2.2),
   7                     Atom('Fe', (a/2, a/2, a/2), magmom=-2.2)],
   8                    cell=(a, a, a))
   9 
  10 calc = Dacapo(spinpol=True,
  11               kpts=(8, 8, 8),
  12               planewavecutoff=300,
  13               densitycutoff=500,
  14               nbands=17,
  15               usesymm=True,
  16               out='anti.nc',
  17               txtout='anti.txt')
  18 
  19 bulk.SetCalculator(calc)
  20 
  21 print bulk.GetPotentialEnergy()

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  • [get | view] (2006-02-03 13:40:31, 0.7 KB) [[attachment:Al-fcc.py]]
  • [get | view] (2006-02-03 13:41:10, 78.7 KB) [[attachment:Al_dos.jpg]]
  • [get | view] (2006-02-03 14:04:32, 27.8 KB) [[attachment:CO_dos.jpg]]
  • [get | view] (2006-02-03 13:28:17, 85.3 KB) [[attachment:CO_eigenstates.jpg]]
  • [get | view] (2006-02-03 13:24:30, 4.1 KB) [[attachment:CO_moscheme.gif]]
  • [get | view] (2006-02-03 13:27:59, 1.3 KB) [[attachment:CO_wavefunction.py]]
  • [get | view] (2006-02-03 13:33:40, 0.5 KB) [[attachment:Fe-anti.py]]
  • [get | view] (2006-02-03 13:33:18, 0.5 KB) [[attachment:Fe-ferro_compl.py]]
  • [get | view] (2006-02-03 13:33:58, 0.5 KB) [[attachment:Fe-non.py]]
  • [get | view] (2006-02-03 13:39:48, 28.7 KB) [[attachment:Fe_anti_viz.jpg]]
  • [get | view] (2006-02-03 13:28:48, 1.9 KB) [[attachment:Fe_atom_magn.gif]]
  • [get | view] (2006-02-03 13:34:47, 91.0 KB) [[attachment:Fe_dos_anti.jpg]]
  • [get | view] (2006-02-03 13:34:30, 100.7 KB) [[attachment:Fe_dos_ferro.jpg]]
  • [get | view] (2006-02-03 13:35:29, 85.6 KB) [[attachment:Fe_dos_non.jpg]]
  • [get | view] (2006-02-03 13:43:25, 0.9 KB) [[attachment:Si-diamond.py]]
  • [get | view] (2006-02-03 14:04:11, 67.5 KB) [[attachment:Si_dos.jpg]]
  • [get | view] (2006-02-03 13:38:47, 1.1 KB) [[attachment:dos.py]]
  • [get | view] (2006-02-03 13:39:11, 0.6 KB) [[attachment:viz_Fe_anti.py]]
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