Attachment 'CO_in_a_box.py'

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   1 """CO dimer in a box."""
   2 
   3 import os
   4 from Dacapo import Dacapo
   5 from ASE import Atom, ListOfAtoms
   6 
   7 atoms = ListOfAtoms([Atom('C', (2, 2, 2),magmom=1.),
   8                      Atom('O', (3.6, 2, 2),magmom=1,)],
   9                      cell=(5,3,3), periodic=1)
  10 
  11 calc = Dacapo(planewavecutoff=350,    # in eV
  12 	      nbands=6,              # 5 extra empty bands
  13               spinpol=False,
  14 	      out='CO_in_a_box.nc', 
  15               txtout='CO_in_a_box.txt')
  16 
  17 atoms.SetCalculator(calc)
  18 calc.SetNetCDFEntry('ConvergenceControl',att='MaxNumberOfSteps',value=3)
  19 energy = atoms.GetPotentialEnergy()

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  • [get | view] (2005-11-10 12:53:31, 1.7 KB) [[attachment:Al_equation_of_state.py]]
  • [get | view] (2006-02-07 13:26:56, 5.2 KB) [[attachment:Al_murn.png]]
  • [get | view] (2005-11-10 12:52:32, 0.6 KB) [[attachment:CO_in_a_box.py]]
  • [get | view] (2005-11-10 12:52:58, 0.6 KB) [[attachment:CO_relaxed_in_a_box.py]]
  • [get | view] (2006-02-09 10:15:54, 0.5 KB) [[attachment:CO_vibrations.py]]
  • [get | view] (2006-02-07 13:34:52, 41.6 KB) [[attachment:HCo.jpg]]
  • [get | view] (2006-02-09 09:11:07, 1.7 KB) [[attachment:H_Co_ontop.py]]
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  • [get | view] (2006-02-09 10:38:07, 3.3 KB) [[attachment:transport_1dmodel.py]]
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