atoms = "/var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/CrSBr.cif"
directory = "/var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/"
mpi = 8
start_date = "Thu Aug 31 14:56:50 2023"
compute = "ELECTRONS_3D"
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 = "victorp"
user_ip = " [192.168.7.213]"
mpirun = "/usr/bin/mpirun -np 8"
supercell = [ "2", "2", "2",]
kpoints = [ "3", "3", "3",]
kpts_density = "1296"
label = "Br2Cr2S2"
Atoms = [ "Atom('Cr', [0.0, 2.377735925, 1.01783303561701], index=0)", "Atom('Cr', [1.77022807, 0.0, 7.376209314382989], index=1)", "Atom('S', [0.0, 0.0, 0.5917679821944394], index=2)", "Atom('S', [1.77022807, 2.377735925, 7.80227436780556], index=3)", "Atom('Br', [0.0, 0.0, 5.590078480155371], index=4)", "Atom('Br', [1.77022807, 2.377735925, 2.8039638698446288], index=5)",]
config = "/var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/settings.toml"
end_date = "Thu Aug 31 14:56:59 2023"
duration = 9.352471828460693
