atoms = "/var/www/html/data/material_modeling/1000057.cif-QuantumEspresso-farhie-20230928-144655/1000057.cif"
directory = "/var/www/html/data/material_modeling/1000057.cif-QuantumEspresso-farhie-20230928-144655/"
mpi = 8
start_date = "Thu Sep 28 14:46:58 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 = " [192.168.7.118]"
mpirun = "/usr/bin/mpirun -np 8"
chemical_symbols = [ "La", "B", "B", "B", "B", "B", "B",]
chemical_formula = "B6La"
supercell = [ "2", "2", "2",]
kpoints = [ "3", "3", "3",]
kpts_density = "1512"
label = "B6La"
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)",]
config = "/var/www/html/data/material_modeling/1000057.cif-QuantumEspresso-farhie-20230928-144655/settings.toml"
end_date = "Thu Sep 28 14:49:58 2023"
duration = 180.0043182373047
