settings(
pseudo_dir = './pseudopotentials', # directory with pseudopotentials
generate_only = 0, # only generate input files, T/F
status_only = 0, # only show run status, T/F
machine = 'node16' # local machine is 16 core workstation
)
# describe the physical system
T_structure = Structure() # empty structure
T_structure.read_xyz('./Ge_T_16.xyz') # read in Ge T interstitial structure
T_structure.reset_axes([ # specify cell axes (in Angstrom)
[ 5.66, 5.66, 0. ],
[ 0. , 5.66, 5.66],
[ 5.66, 0. , 5.66]
])
T_system = PhysicalSystem( # make the physical system
structure = T_structure, # out of the T interstitial structure
Ge = 4 # pseudo-Ge has 4 valence electrons
)
# specify MP k-point grids for successive relaxations
supercell_kgrids = [(1,1,1), # 1 k-point
(2,2,2), # 8 k-points
(4,4,4), # 64 k-points
(6,6,6)] # 216 k-points
from project import ProjectManager
# set global parameters of project suite
settings(
pseudo_dir='./pseudopotentials', # directory with pseudopotentials
generate_only=0, # only generate input files, T/F
status_only=0, # only show run status, T/F
machine='node16' # local machine is 16 core workstation
)
# describe the physical system
T_structure = Structure() # empty structure
T_structure.read_xyz('./Ge_T_16.xyz') # read in Ge T interstitial structure
T_structure.reset_axes([ # specify cell axes (in Angstrom)
[5.66, 5.66, 0.], [0., 5.66, 5.66], [5.66, 0., 5.66]
])
T_system = PhysicalSystem( # make the physical system
structure=T_structure, # out of the T interstitial structure
Ge=4 # pseudo-Ge has 4 valence electrons
)
# specify MP k-point grids for successive relaxations
supercell_kgrids = [
(1, 1, 1), # 1 k-point
(2, 2, 2), # 8 k-points
(4, 4, 4), # 64 k-points
(6, 6, 6)
] # 216 k-points
