Attachment 'atomplot.py'

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   1 from ASE.Visualization.VMD import VMD
   2 from Dacapo import Dacapo
   3 #outfile is the name of the outfile you want to plot
   4 atoms=Dacapo.ReadAtoms('outfile.nc')
   5 #Plot the atom, .Repeat can be used to repeat the unit cell
   6 VMD(atoms.Repeat((1,1,1)))
   7 
   8 
   9 #Saving ListOfatoms and the electron density as a .Cube file
  10 from ASE.IO.Cube import WriteCube
  11 calc=atoms.GetCalculator()
  12 density_array=calc.GetDensityArray()
  13 WriteCube(atoms,density_array,'densityarray.cube')

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  • [get | view] (2006-02-02 11:56:04, 0.4 KB) [[attachment:Al111.py]]
  • [get | view] (2006-02-02 11:49:39, 1.2 KB) [[attachment:Build.py]]
  • [get | view] (2006-02-02 11:56:26, 1.0 KB) [[attachment:Relax.py]]
  • [get | view] (2006-02-13 15:20:54, 0.4 KB) [[attachment:atomplot.py]]
  • [get | view] (2006-02-13 15:23:50, 1.0 KB) [[attachment:densitydiff.py]]
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