def run_atoms(self, job, atoms):
self.log('-'*60)
self.log('Submit job {0}'.format(job))
self.log.print_atoms(atoms)
calc = Espresso(
label = os.path.join(self.label, job),
**self.calculator,
)
calc.parameters['input_data']['prefix'] = job
# self.log(' Commnad: {0}'.format(calc.command))
atoms.calc = calc
# atoms.get_potential_energy()
calc.run(atoms = atoms, restart = 1)
calc.read_results()
self.results[job] = deepcopy(calc.results)
calc.clean()
return job, self.results[job]['energy']
def cell_relax_espresso(self, job, atoms):
"""
"""
self.log('-' * 60)
self.log('Submit job {0}'.format(job))
self.log.print_atoms(atoms)
calculator = deepcopy(self.calculator)
calculator.update({
'calculation': 'vc-relax',
'prefix': job,
})
calc = Espresso(
label=os.path.join(self.label, job),
**calculator,
)
atoms.calc = calc
calc.run(atoms=atoms)
calc.read_results()
self.results[job] = deepcopy(calc.results)
return job, self.results[job]['energy']
def geo_relax_espresso(self, job, atoms):
"""
"""
self.log('-' * 60)
self.log('Run geometry relaxtion: {0}'.format(job))
self.log.print_atoms(atoms)
calculator = deepcopy(self.calculator)
calculator.update({
'calculation': 'relax',
'prefix': job,
})
dip = dipole_correction(atoms, edir=3)
calculator.update(dip)
calc = Espresso(
label=os.path.join(self.label, job),
**calculator,
)
atoms.calc = calc
calc.run(atoms=atoms)
calc.read_results()
energy = calc.results['energy']
self.results[job] = deepcopy(calc.results)
self.calcs[job] = calc
return job, energy
from ase.build import bulk
from xespresso import Espresso
atoms = bulk('Fe')
pseudopotentials = {'Fe': 'Fe.pbe-spn-rrkjus_psl.1.0.0.UPF'}
input_data = {'smearing': 'gaussian'}
calc = Espresso(pseudopotentials = pseudopotentials,
label = 'scf/fe', # 'scf/fe' is the directory, 'fe' is the prefix
ecutwfc = 40,
occupations = 'smearing',
degauss = 0.02,
input_data = input_data,
kpts=(6, 6, 6),
debug = True,
)
atoms.calc = calc
calc.run(atoms = atoms)
e = calc.results['energy']
print('Energy: {0:1.3f}'.format(e))
'''
Energy: -3368.401
'''