atoms = "/var/www/html/data/material_modeling/de0b4a0c-052f-4ef3-88ae-d76423f7c674.xyz-QuantumEspresso-paveldudin-20230914-135908/de0b4a0c-052f-4ef3-88ae-d76423f7c674.xyz"
directory = "/var/www/html/data/material_modeling/de0b4a0c-052f-4ef3-88ae-d76423f7c674.xyz-QuantumEspresso-paveldudin-20230914-135908/"
mpi = 8
start_date = "Thu Sep 14 13:59:11 2023"
compute = "ELECTRONS"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 136.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "semiconductor"
user_id = "paveldudin"
user_ip = " [192.168.7.91]"
mpirun = "/usr/bin/mpirun -np 8"
chemical_symbols = [ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C",]
chemical_formula = "C60"
supercell = [ "1", "1", "1",]
kpoints = [ "3", "3", "3",]
kpts_density = "1620"
label = "C60"
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end_date = "Thu Sep 14 14:01:43 2023"
duration = 152.3113193511963
