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
|
from ase.io import read
from gpaw import GPAW, FermiDirac, Mixer, PoissonSolver
# Read the structure from the xyz file
atoms = read('Ag55.xyz')
atoms.center(vacuum=6.0)
# Increase the accuracy of density for ground state
convergence = {'density': 1e-12}
# Use occupation smearing and weak mixer to facilitate convergence
occupations = FermiDirac(25e-3)
mixer = Mixer(0.02, 5, 1.0)
# Parallelzation settings
parallel = {'sl_auto': True, 'domain': 2, 'augment_grids': True}
# Apply multipole corrections for monopole and dipoles
poissonsolver = PoissonSolver(remove_moment=1 + 3)
# Ground-state calculation
calc = GPAW(mode='lcao', xc='GLLBSC', h=0.3, nbands=360,
setups={'Ag': '11'},
basis={'Ag': 'pvalence.dz', 'default': 'dpz'},
convergence=convergence, poissonsolver=poissonsolver,
occupations=occupations, mixer=mixer, parallel=parallel,
maxiter=1000,
txt='gs.out')
atoms.calc = calc
atoms.get_potential_energy()
calc.write('gs.gpw', mode='all')
|
