## Attachment 'Al111.py'

```   1 #!/usr/bin/env python
2 from Dacapo import Dacapo
3 from ASE import Atom,ListOfAtoms
4 from ASE.Visualization.gnuplot import gnuplot
5 from ASE.Utilities.List import List
6 import Numeric as num
7
8 #Getting ListOfAtoms from old .nc file
10 calc=bulk.GetCalculator()
11 fermilevel = calc.GetFermilevel()
12
13 # setup the Harris calculation
14
15 # setup the line from the Gamme point (0,0,0) to the X point (0.5,0.5,0)
16 N = 80
17 Nf = float(N)
18 kpts = [(x/Nf,x/Nf,0) for x in range(N/2)]
19 harris = Dacapo(
20               kpts=kpts,                 # set the k-points along one direction
21               planewavecutoff=340,       # planewavecutoff in eV
22               nbands=12,                  # set the number of electronic bands
23               usesymm=True ,             # use symmetry to reduce the k-point set
24               out='Al-Harris.nc',        # define the out netcdf file
25               txtout='Al-Harris.txt',
26               infile = 'in.nc' )
27
28 bulk.SetCalculator(harris)
29
30 harris.StayAliveOff()
31 harris.SetChargeMixing(False)
32
33 # set the density found using the uniform k-point sampling
34 harris.SetDensityArray(calc.GetDensityArray())
35
36 energy1 = harris.GetPotentialEnergy()
37 kpoints     = harris.GetIBZKPoints()
38 eigenvalues = [harris.GetEigenvalues(kpt=kpt) for kpt in range(len(kpoints))]
39
40 #Plotting the band diagram
41 def plotbands(kpoints,eigenvalues,fermilevel):
42         # make a plot of the eigenvalues
43      data = List()
44      for kptno in range(len(kpoints)):
45          kpointarray = num.array(kpoints[kptno])
46          kpoint = num.sqrt(num.sum(kpointarray**2))
47          for eigen in eigenvalues[kptno]:
48               data.append((kpoint,eigen-fermilevel))
49      data.title  = 'Eigenvalues for fcc Al plotted along the Gamma-X point'
50      data.xlabel = 'Absolute value of k-point (in units the the reciproval lattice vectors)'
51      data.ylabel = 'Eigen values relative to the Fermi energy (eV)'
52      data.with   = 'points 3 3'
53      bandplot = gnuplot(data)
54      return bandplot
55
56 # using the fermilevel from uniform k-point sampling
57
58 harrisplot = plotbands(kpoints,eigenvalues,fermilevel)
```

## Attached Files

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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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