atoms = "/var/www/html/data/material_modeling/OLSN88.cif-QuantumEspresso-tburrow-20240122-110152/OLSN88.cif"
directory = "/var/www/html/data/material_modeling/OLSN88.cif-QuantumEspresso-tburrow-20240122-110152/"
mpi = 32
start_date = "Mon Jan 22 11:01:56 2024"
compute = "ELECTRONS"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 816.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "semiconductor"
user_id = "tburrow"
user_ip = " [172.28.2.118]"
mpirun = "/usr/bin/mpirun -np 32"
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chemical_formula = "C48H40Cl10O2P2U2"
supercell = [ "1", "1", "1",]
kpoints = [ "3", "3", "3",]
kpts_density = "2808"
label = "C48H40Cl10O2P2U2"
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config = "/var/www/html/data/material_modeling/OLSN88.cif-QuantumEspresso-tburrow-20240122-110152/settings.toml"
end_date = "Mon Jan 22 11:41:09 2024"
duration = 2353.5613090991974
