Source code for aiida_quantumespresso.utils.defaults.calculation
# -*- coding: utf-8 -*-
# pylint: disable=invalid-name
"""Module with default values of parameters used in Quantum ESPRESSO."""
from aiida.common.extendeddicts import AttributeDict
[docs]pw = AttributeDict({
'conv_thr': 1e-6,
'degauss': 0.,
'diagonalization': 'david',
'electron_maxstep': 100,
'etot_conv_thr': 1e-4,
'forc_conv_thr': 1e-3,
'mixing_beta': 0.7,
'mixing_mode': 'plain',
'mixing_ndim': 8,
'noncolin': False,
'nspin': 1,
'occupations': None,
'press': 0.,
'press_conv_thr': 0.5,
'smearing': '',
'startmag': 0.,
'wf_collect': True,
'trust_radius_min': 1.0e-3,
'ion_dynamics': 'bfgs',
})