Attachment 'STM_VMD.py'

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   1 #VMD
   2 from Dacapo.ElectronicStates import ElectronicStates
   3 from Dacapo import Dacapo
   4 from  ASE.Utilities.STMTool import STMTool
   5 from ASE.Visualization.VMD import VMD
   6 from ASE.IO.Cube import WriteCube
   7 
   8 electronicstates = ElectronicStates(filename='Al-bcc_100_1layer.nc')
   9 atoms=Dacapo.ReadAtoms('Al-bcc_100_1layer.nc')
  10 n=0.1
  11 stm = STMTool(electronicstates,contourvalue=1.4e-4,smoothfactor=n)
  12 stmgrid = stm.GetStrippedGrid()
  13 atoms.SetUnitCell(stmgrid.GetSpace().GetBasis(),fix=True)
  14 WriteCube(atoms,stmgrid.Array,'test.cube')

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  • [get | view] (2006-03-13 10:09:16, 2.0 KB) [[attachment:Al111.py]]
  • [get | view] (2006-03-14 15:20:16, 27761.4 KB) [[attachment:Benzene.nc]]
  • [get | view] (2006-03-21 11:41:32, 27746.8 KB) [[attachment:Pyridine.nc]]
  • [get | view] (2006-03-06 15:30:49, 0.5 KB) [[attachment:STM_VMD.py]]
  • [get | view] (2006-03-01 11:15:00, 102.9 KB) [[attachment:Si_banddiagram.gif]]
  • [get | view] (2006-03-21 11:41:56, 27717.4 KB) [[attachment:Thiophene.nc]]
  • [get | view] (2006-03-14 15:33:28, 0.7 KB) [[attachment:Wannier2.py]]
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