def electronic_structure(directory="electronic_structure",
name=None,
job=None,
traverse=False,
cell=None,
pseudo_potential_map=None,
k_mesh=None,
k_shift=None,
k_gamma=None,
k_length=None,
incar=None):
def structure_optimization(directory="structure_optimization",
name=None,
job=None,
lattice_tolerance=0.1,
force_tolerance=1e-3,
pressure_target=0,
stress_tolerance=0.1, # GPa=kbar / 10
max_increase=1.5,
max_iteration=5,
min_iteration=1,
find_symmetry=True,
impose_symmetry=False,
symmetry_tolerance=0.1,
traverse=False,
cell=None,
pseudo_potential_map=None,
k_mesh=None,
k_shift=None,
k_gamma=None,
k_length=None,
incar=None):
def bulk_modulus(directory="bulk_modulus",
name=None,
job=None,
lattice_tolerance=0.1,
force_tolerance=1e-3,
pressure_target=0,
stress_tolerance=10,
max_increase=1.5,
max_iteration=4,
min_iteration=1,
traverse=False,
is_cell_relaxed=False,
cell=None,
pseudo_potential_map=None,
k_mesh=None,
k_shift=None,
k_gamma=None,
k_length=None,
incar=None):
def elastic_constants(directory="elastic_constants",
name=None,
job=None,
lattice_tolerance=0.1,
force_tolerance=1e-3,
pressure_target=0,
stress_tolerance=10,
max_increase=1.5,
max_iteration=4,
min_iteration=1,
traverse=False,
is_cell_relaxed=False,
cell=None,
pseudo_potential_map=None,
k_mesh=None,
k_shift=None,
k_gamma=None,
k_length=None,
incar=None):
def phonon(directory="phonon",
name=None,
job=None,
supercell_matrix=np.eye(3, dtype=int),
primitive_matrix=np.eye(3, dtype=int),
distance=0.01,
lattice_tolerance=0.1,
force_tolerance=1e-3,
pressure_target=0,
stress_tolerance=10,
max_increase=1.5,
max_iteration=4,
min_iteration=1,
traverse=False,
is_cell_relaxed=False,
cell=None,
pseudo_potential_map=None,
k_mesh=None,
k_shift=None,
k_gamma=None,
k_length=None,
incar=None):
def mode_gruneisen(directory="mode_gruneisen",
name=None,
job=None,
delta_strain=0.001,
strain=None,
bias=None,
supercell_matrix=np.eye(3, dtype=int),
primitive_matrix=np.eye(3, dtype=int),
distance=0.01,
lattice_tolerance=0.1,
force_tolerance=1e-3,
pressure_target=0,
stress_tolerance=10,
max_increase=1.5,
max_iteration=3,
min_iteration=1,
traverse=False,
is_cell_relaxed=False,
cell=None,
pseudo_potential_map=None,
k_mesh=None,
k_shift=None,
k_gamma=None,
k_length=None,
incar=None):
def quasiharmonic_phonon(directory="quasiharmonic_phonon",
name=None,
job=None,
strains=[-0.04, -0.02, 0.02, 0.04, 0.06, 0.08],
sampling_mesh=None,
t_step=None,
t_max=None,
t_min=None,
supercell_matrix=np.eye(3, dtype=int),
primitive_matrix=np.eye(3, dtype=int),
distance=0.01,
lattice_tolerance=0.1,
force_tolerance=1e-3,
pressure_target=0,
stress_tolerance=10,
max_increase=1.5,
max_iteration=3,
min_iteration=1,
traverse=False,
is_cell_relaxed=False,
cell=None,
pseudo_potential_map=None,
k_mesh=None,
k_shift=None,
k_gamma=None,
k_length=None,
incar=None):
def phonon_relax(directory="phonon_relax",
name=None,
job=None,
distance=0.01,
lattice_tolerance=0.1,
force_tolerance=1e-3,
pressure_target=0,
stress_tolerance=10,
max_increase=1.5,
max_iteration=4,
min_iteration=1,
symmetry_tolerance=0.1,
restrict_offspring=False,
max_offspring=None,
cutoff_eigenvalue=-0.02,
max_displacement=None,
num_sampling_points=60,
traverse=False,
cell=None,
pseudo_potential_map=None,
k_mesh=None,
k_shift=None,
k_gamma=None,
k_length=None,
incar=None):