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from ase import Atoms
from gpaw import GPAW
from gpaw.poisson import PoissonSolver
from gpaw.poisson_extravacuum import ExtraVacuumPoissonSolver
# Sodium atom chain
atoms = Atoms('Na8',
positions=[[i * 3.0, 0, 0] for i in range(8)],
cell=[33.6, 12.0, 12.0])
atoms.center()
# Use an advanced Poisson solver
ps = ExtraVacuumPoissonSolver(gpts=(512, 256, 256),
poissonsolver_large=PoissonSolver(),
coarses=2,
poissonsolver_small=PoissonSolver())
# Ground-state calculation
calc = GPAW(mode='lcao', h=0.3, basis='pvalence.dz', xc='LDA', nbands=6,
setups={'Na': '1'},
poissonsolver=ps,
convergence={'density': 1e-12},
txt='gs.out')
atoms.calc = calc
energy = atoms.get_potential_energy()
calc.write('gs.gpw', mode='all')
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