## Attachment 'H_Co_ontop.py'

```   1 """ H on Co(0001) at on-top site."""
2
3 from math import sqrt
4 import Numeric as num
5
6 from Dacapo import Dacapo
7 from ASE import ListOfAtoms, Atom
9 import os
10
11 slab = ListOfAtoms([Atom('Co', (0,    0,     0),    magmom=1.6),
12                     Atom('Co', (1/2., 0,     0),    magmom=1.6),
13                     Atom('Co', (0,    1/2.,  0),    magmom=1.6),
14                     Atom('Co', (1/2., 1/2.,  0),    magmom=1.6),
15                     Atom('Co', (1/6., 1/6., -1/6.), magmom=1.6),
16                     Atom('Co', (2/3., 1/6., -1/6.), magmom=1.6),
17                     Atom('Co', (1/6., 2/3., -1/6.), magmom=1.6),
18                     Atom('Co', (2/3., 2/3., -1/6.), magmom=1.6)],
19                     periodic=1)
20 a = 2.5
21 c = 1.622 * a
22 cell = [(2 * a, 0,           0    ),
23         (a,     a * sqrt(3), 0    ),
24         (0,     0,           3 * c)]
25 slab.SetUnitCell(cell)
26
27 slab.append(Atom('H', (0, 0, 1.4598)))
28
29 # remove output files
30 os.system('rm -f H_Co_ontop.nc H_CO_ontop.txt')
31 calc = Dacapo(
32               kpts=CC18_1x1,             # set the k-points (Chadi-Cohen)
33               planewavecutoff=340,       # planewavecutoff in eV
34               nbands=10 + 8*6 + 1*1,     # set the number of electronic bands
35               spinpol=True,              # this calculation should be spinpolarized
36               usesymm=True,              # use symmetry to reduce the k-point set
37               out='H_Co_ontop.nc',       # define the out netcdf file
38               txtout='H_CO_ontop.txt' )  # define the ascii out file
39
40 slab.SetCalculator(calc)
41
42 # calculate atomic projected density of states
43 calc.CalculateAtomicDOS(energywindow=(-15,5))
44
45 energy = calc.GetPotentialEnergy()
46
47 print 'energy = ',energy
```

## Attached Files

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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]]
• [get | view] (2006-02-09 10:25:18, 3.4 KB) [[attachment:Wannier-Fe-bcc.py]]
• [get | view] (2006-02-09 10:24:12, 1.9 KB) [[attachment:Wannier-Pt4.py]]
• [get | view] (2006-02-09 10:24:44, 2.3 KB) [[attachment:Wannier-Ptwire.py]]
• [get | view] (2006-02-09 10:23:48, 2.0 KB) [[attachment:Wannier-ethylene.py]]
• [get | view] (2006-02-09 12:14:10, 1.5 KB) [[attachment:bee.py]]
• [get | view] (2006-02-09 12:15:01, 1.5 KB) [[attachment:bee2.py]]
• [get | view] (2006-02-07 13:39:49, 8.6 KB) [[attachment:dipole.gif]]
• [get | view] (2006-02-09 10:16:22, 2.5 KB) [[attachment:electrostatic.py]]
• [get | view] (2006-02-09 09:19:06, 1.8 KB) [[attachment:filter.py]]
• [get | view] (2006-02-07 13:38:35, 51.2 KB) [[attachment:final.jpg]]
• [get | view] (2006-02-07 13:36:15, 474.9 KB) [[attachment:h2o-hessian.png]]
• [get | view] (2006-02-07 13:37:47, 10.7 KB) [[attachment:harris.gif]]
• [get | view] (2006-02-09 10:06:30, 2.6 KB) [[attachment:harris.py]]
• [get | view] (2006-02-07 13:38:12, 49.2 KB) [[attachment:initial.jpg]]
• [get | view] (2006-02-09 10:14:38, 3.4 KB) [[attachment:neb.py]]
• [get | view] (2006-02-07 13:39:08, 130.0 KB) [[attachment:nebpath.gif]]
• [get | view] (2006-02-07 13:36:37, 82.3 KB) [[attachment:plottrajectory.gif]]
• [get | view] (2006-02-09 10:05:51, 1.8 KB) [[attachment:plotwavefunction.py]]
• [get | view] (2006-02-09 10:15:10, 1.9 KB) [[attachment:restart-neb.py]]
• [get | view] (2006-02-09 10:38:41, 1.6 KB) [[attachment:setupham.py]]
• [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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