atoms = "/var/www/html/data/material_modeling/CuO.cif-QuantumEspresso-farhie-20231009-091136/CuO.cif"
directory = "/var/www/html/data/material_modeling/CuO.cif-QuantumEspresso-farhie-20231009-091136/"
mpi = 8
start_date = "Mon Oct  9 09:11:39 2023"
compute = "ELECTRONS_3D"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 272.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [192.168.7.153]"
mpirun = "/usr/bin/mpirun -np 8"
chemical_symbols = [ "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O",]
chemical_formula = "Cu4O4"
supercell = [ "2", "2", "2",]
kpoints = [ "3", "3", "3",]
kpts_density = "1728"
label = "Cu4O4"
Atoms = [ "Atom('Cu', [0.0, 0.0, 0.0], index=0)", "Atom('Cu', [2.11656, 2.11656, 0.0], index=1)", "Atom('Cu', [2.11656, 0.0, 2.11656], index=2)", "Atom('Cu', [0.0, 2.11656, 2.11656], index=3)", "Atom('O', [0.0, 0.0, 2.11656], index=4)", "Atom('O', [2.11656, 0.0, 0.0], index=5)", "Atom('O', [0.0, 2.11656, 0.0], index=6)", "Atom('O', [2.11656, 2.11656, 2.11656], index=7)",]
config = "/var/www/html/data/material_modeling/CuO.cif-QuantumEspresso-farhie-20231009-091136/settings.toml"
end_date = "Mon Oct  9 09:15:36 2023"
duration = 237.66170287132263
