atoms = "/var/www/html/data/material_modeling/SrTiO3.cif-QuantumEspresso-farhie-20230831-175152/SrTiO3.cif"
directory = "/var/www/html/data/material_modeling/SrTiO3.cif-QuantumEspresso-farhie-20230831-175152/"
mpi = 8
start_date = "Thu Aug 31 17:51:54 2023"
compute = "ELECTRONS"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 680.0
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 8"
supercell = [ "2", "2", "2",]
kpoints = [ "3", "3", "3",]
kpts_density = "1080"
label = "O3SrTi"
Atoms = [ "Atom('Sr', [1.9494999999999998, 1.9494999999999998, 1.9494999999999998], index=0)", "Atom('Ti', [0.0, 0.0, 0.0], index=1)", "Atom('O', [1.9494999999999998, 0.0, 0.0], index=2)", "Atom('O', [0.0, 1.9494999999999998, 0.0], index=3)", "Atom('O', [0.0, 0.0, 1.9495], index=4)",]
config = "/var/www/html/data/material_modeling/SrTiO3.cif-QuantumEspresso-farhie-20230831-175152/settings.toml"
end_date = "Thu Aug 31 17:52:07 2023"
duration = 12.910173654556274
