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

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',
})