atoms = "/var/www/html/data/material_modeling/PbTiO3.cif-QuantumEspresso-farhie-20241122-140358/PbTiO3.cif"
directory = "/var/www/html/data/material_modeling/PbTiO3.cif-QuantumEspresso-farhie-20241122-140358/"
mpi = 32
start_date = "Fri Nov 22 14:04:01 2024"
compute = "ELECTRONS_3D"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 408.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [172.28.3.246]"
mpirun = "/usr/bin/mpirun -np 32"
chemical_symbols = [ "Pb", "Ti", "O", "O", "O",]
chemical_formula = "O3PbTi"
supercell = [ "2", "2", "2",]
kpoints = [ "3", "3", "3",]
kpts_density = "1080"
label = "O3PbTi"
Atoms = [ "Atom('Pb', [0.0, 0.0, 0.0], index=0)", "Atom('Ti', [1.9475, 1.9475, 2.2523400000000002], index=1)", "Atom('O', [1.9475, 1.9475, 0.492178], index=2)", "Atom('O', [1.9475, 0.0, 2.590191000000001], index=3)", "Atom('O', [0.0, 1.9475, 2.590191000000001], index=4)",]
config = "/var/www/html/data/material_modeling/PbTiO3.cif-QuantumEspresso-farhie-20241122-140358/settings.toml"
end_date = "Fri Nov 22 14:08:00 2024"
duration = 238.9856870174408
