from project import settings
from project import Structure, PhysicalSystem
from project import generate_pwscf, Job
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
from qmcpack_calculations import basic_qmc
#general settings for the project suite
settings(
pseudo_dir='./pseudopotentials', # directory with all pseudopotentials
sleep=3, # check on runs every 'sleep' seconds
generate_only=0, # only make input files
status_only=0, # only show status of runs
machine='node16', # local machine is 16 core workstation
)
#generate the C20 physical system
# specify the xyz file
structure_file = 'c20.cage.xyz'
# make an empty structure object
structure = Structure()
# read in the xyz file
structure.read_xyz(structure_file)
# place a bounding box around the structure
structure.bounding_box(
box='cubic', # cube shaped cell
scale=1.5 # 50% extra space
)
# make it a gamma point cell
structure.add_kmesh(
kgrid=(1, 1, 1), # Monkhorst-Pack grid
kshift=(0, 0, 0) # and shift
)
# add electronic information
c20 = PhysicalSystem(
structure=structure, # C20 structure
