atoms = "/var/www/html/data/material_modeling/Mn2O3_Ia-3.cif-QuantumEspresso-rueff-20241108-133002/Mn2O3_Ia-3.cif"
directory = "/var/www/html/data/material_modeling/Mn2O3_Ia-3.cif-QuantumEspresso-rueff-20241108-133002/"
mpi = 32
start_date = "Fri Nov  8 13:30:05 2024"
compute = "OPTIMIZE"
calculator = "QUANTUMESPRESSO"
convergence = 1e-5
displacement = 0.01
ecut = 272.0
eigensolver = "rmm-diis"
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
xc = "PBE"
smearing = "semiconductor"
user_id = "rueff"
user_ip = " [192.168.7.198]"
mpirun = "/usr/bin/mpirun -np 32"
chemical_symbols = [ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "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 = "Mn32O48"
supercell = [ "1", "1", "1",]
kpoints = [ "3", "3", "3",]
kpts_density = "2160"
label = "Mn32O48"
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config = "/var/www/html/data/material_modeling/Mn2O3_Ia-3.cif-QuantumEspresso-rueff-20241108-133002/settings.toml"
end_date = "Fri Nov  8 14:57:47 2024"
duration = 5261.261072874069
