1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
|
# fmt: off
"""Example, in order to run you must place a pseudopotential 'Na.psf' in
the folder"""
from ase import Atoms
from ase.calculators.siesta import Siesta
from ase.units import Ry, eV
Na8 = Atoms('Na8',
positions=[[-1.90503810, 1.56107288, 0.00000000],
[1.90503810, 1.56107288, 0.00000000],
[1.90503810, -1.56107288, 0.00000000],
[-1.90503810, -1.56107288, 0.00000000],
[0.00000000, 0.00000000, 2.08495836],
[0.00000000, 0.00000000, -2.08495836],
[0.00000000, 3.22798122, 2.08495836],
[0.00000000, 3.22798122, -2.08495836]],
cell=[20, 20, 20])
siesta = Siesta(
mesh_cutoff=150 * Ry,
basis_set='DZP',
energy_shift=(10 * 10**-3) * eV,
fdf_arguments={
'SCFMustConverge': False,
'COOP.Write': True,
'WriteDenchar': True,
'PAO.BasisType': 'split',
'SCF.DM.Tolerance': 1e-4,
'DM.MixingWeight': 0.01,
'MaxSCFIterations': 3,
'DM.NumberPulay': 4})
Na8.calc = siesta
print(Na8.get_potential_energy())
print(siesta.results['fermi_energy'])
print(siesta.results['dim'].natoms_interacting)
print(siesta.results['pld'].cell)
print(siesta.results['wfsx'].norbitals)
for key in siesta.results['ion'].keys():
print(key, siesta.results['ion'][key].keys())
|
