atoms = "/var/www/html/data/material_modeling/MnSi.cif-QuantumEspresso-farhie-20230928-082548/MnSi.cif"
directory = "/var/www/html/data/material_modeling/MnSi.cif-QuantumEspresso-farhie-20230928-082548/"
mpi = 8
start_date = "Thu Sep 28 08:25:51 2023"
compute = "ELECTRONS_3D"
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 = "farhie"
user_ip = " [172.28.3.246]"
mpirun = "/usr/bin/mpirun -np 8"
chemical_symbols = [ "Mn", "Mn", "Mn", "Mn", "Si", "Si", "Si", "Si",]
chemical_formula = "Mn4Si4"
supercell = [ "2", "2", "2",]
kpoints = [ "3", "3", "3",]
kpts_density = "1728"
label = "Mn4Si4"
Atoms = [ "Atom('Mn', [0.6119183484071798, 3.8723268315928205, 1.6302042415928202], index=0)", "Atom('Mn', [1.6302042415928202, 0.6119183484071796, 3.8723268315928205], index=1)", "Atom('Mn', [2.85404093840718, 2.85404093840718, 2.85404093840718], index=2)", "Atom('Mn', [3.8723268315928205, 1.6302042415928204, 0.6119183484071798], index=3)", "Atom('Si', [0.6915389018100915, 2.9336614918100916, 3.792706278189909], index=4)", "Atom('Si', [1.5505836881899084, 1.5505836881899084, 1.550583688189908], index=5)", "Atom('Si', [2.9336614918100916, 3.792706278189909, 0.6915389018100916], index=6)", "Atom('Si', [3.792706278189909, 0.6915389018100921, 2.9336614918100916], index=7)",]
config = "/var/www/html/data/material_modeling/MnSi.cif-QuantumEspresso-farhie-20230928-082548/settings.toml"
end_date = "Thu Sep 28 08:35:08 2023"
duration = 556.9301269054413
