#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 net_charge=0, # net charge in units of e net_spin=0, # net spin in units of e-spin C=4 # C has 4 valence electrons ) #generate the simulations for the qmc workflow qsims = basic_qmc( # subdirectory of runs directory='c20_test', # description of the physical system system=c20,
#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 net_charge = 0, # net charge in units of e net_spin = 0, # net spin in units of e-spin C = 4 # C has 4 valence electrons ) #generate the simulations for the qmc workflow qsims = basic_qmc( # subdirectory of runs directory = 'c20_test', # description of the physical system