Attachment 'CO_vibrations.py'

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   1 #!/usr/bin/env python
   2 
   3 """Calculate the vibrational modes of a CO molecule."""
   4 from Dacapo import Dacapo
   5 from ASE.Utilities.VibrationalCalculation import *
   6 
   7 loa=Dacapo.ReadAtoms('CO_relaxed_in_a_box.nc')
   8 loa.GetCalculator().SetNetCDFFile('temp.nc')
   9 
  10 vib=VibrationalCalculation(filetoken='CO_vib',
  11                            atoms=loa,
  12 			   freeatoms=[0,1],
  13                            displacements=[0.05] * 2,
  14 			   method=0)
  15 
  16 vib.RunCalculations()
  17 
  18 vib.PrintFrequencies()
  19 
  20 print 'Zero-point energy = %1.2f eV' % vib.GetZeroPointEnergy()

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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]]
  • [get | view] (2006-02-09 10:23:21, 3.0 KB) [[attachment:STM.py]]
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  • [get | view] (2006-02-07 13:40:51, 84.3 KB) [[attachment:stm.jpg]]
  • [get | view] (2006-02-09 10:38:07, 3.3 KB) [[attachment:transport_1dmodel.py]]
  • [get | view] (2006-02-07 13:37:23, 69.9 KB) [[attachment:vtk.gif]]
  • [get | view] (2006-07-07 07:01:50, 108.7 KB) [[attachment:workfunction.pdf]]
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