atoms = "/var/www/html/data/material_modeling/LK99.cif-QuantumEspresso-farhie-20230905-091749/LK99.cif"
directory = "/var/www/html/data/material_modeling/LK99.cif-QuantumEspresso-farhie-20230905-091749/"
mpi = 8
start_date = "Tue Sep  5 09:17:52 2023"
compute = "ELECTRONS_3D_PHONONS_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 8"
chemical_symbols = [ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O",]
chemical_formula = "O52P12Pb20"
supercell = [ "1", "1", "1",]
kpoints = [ "3", "3", "3",]
kpts_density = "2268"
label = "O52P12Pb20"
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config = "/var/www/html/data/material_modeling/LK99.cif-QuantumEspresso-farhie-20230905-091749/settings.toml"
end_date = "Mon Sep 11 08:30:47 2023"
duration = 515574.4887416363
