version = "1.0.5"
atoms = "/var/www/html/data/material-modeling/LaB6.cif-QuantumEspresso-farhie-20250130-135059/LaB6.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/LaB6.cif-QuantumEspresso-farhie-20250130-135059/"
displacement = 0.01
ecut = 272.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "3", "3", "3",]
label = "B6La"
mpi = 32
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Thu Jan 30 13:51:03 2025"
supercell = [ "2", "2", "2",]
tolerance = 1e-5
to_all = false
to_hdf5 = true
to_html = true
to_json = false
to_mat = true
to_npy = true
to_nrrd = true
to_mccode = false
to_png = false
to_svg = true
to_toml = false
temperature = 300
wpoints = 51
xc = "PBE"
xray_energy = 38
xray_polar = [ "1", "0", "0",]
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [192.168.7.6]"
chemical_symbols = [ "La", "B", "B", "B", "B", "B", "B",]
chemical_formula = "B6La"
cell_parameters = [ "4.157", "4.157", "4.157", "90.0", "90.0", "90.0",]
kpts_density = "1512"
Atoms = [ "Atom('La', [0.0, 0.0, 0.0], index=0)", "Atom('B', [0.8210075, 2.0785, 2.0785], index=1)", "Atom('B', [2.0785, 2.0785, 0.8210075], index=2)", "Atom('B', [2.0785, 0.8210075, 2.0785], index=3)", "Atom('B', [2.0785, 2.0785, 3.3359925], index=4)", "Atom('B', [2.0785, 3.3359925, 2.0785], index=5)", "Atom('B', [3.3359925, 2.0785, 2.0785], index=6)",]
mpirun = "/usr/bin/mpirun -np 32"
config = "settings.toml"
