atoms = "/var/www/html/data/material_modeling/Al.cif-QuantumEspresso-pkwi-20231116-114801/Al.cif"
directory = "/var/www/html/data/material_modeling/Al.cif-QuantumEspresso-pkwi-20231116-114801/"
mpi = 32
start_date = "Thu Nov 16 11:48:04 2023"
compute = "ELECTRONS_3D_PHONONS_3D"
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 = "pkwi"
user_ip = " [195.221.0.23]"
mpirun = "/usr/bin/mpirun -np 32"
chemical_symbols = [ "Al", "Al", "Al", "Al",]
chemical_formula = "Al4"
supercell = [ "2", "2", "2",]
kpoints = [ "4", "4", "4",]
kpts_density = "2048"
label = "Al4"
Atoms = [ "Atom('Al', [0.0, 0.0, 0.0], index=0)", "Atom('Al', [0.0, 2.01695, 2.01695], index=1)", "Atom('Al', [2.01695, 0.0, 2.01695], index=2)", "Atom('Al', [2.01695, 2.01695, 0.0], index=3)",]
config = "/var/www/html/data/material_modeling/Al.cif-QuantumEspresso-pkwi-20231116-114801/settings.toml"
end_date = "Thu Nov 16 11:49:13 2023"
duration = 69.0498743057251
