version = "1.0.3"
atoms = "/var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250117-162148/Al.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/Al.cif-QuantumEspresso-farhie-20250117-162148/"
displacement = 0.01
ecut = 136.0
eigensolver = "rmm-diis"
epoints = 50
kpoints3d = 11
kpoints = [ "4", "4", "4",]
ksurf = [ "0", "1", "0",]
label = "Al"
mpi = 8
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Fri Jan 17 16:21:51 2025"
supercell = [ "3", "3", "3",]
tolerance = 1e-5
to_all = false
to_hdf5 = true
to_html = true
to_json = false
to_mat = true
to_npy = true
to_nrrd = true
to_mccode = false
to_png = false
to_svg = true
to_toml = false
temperature = 300
wpoints = 50
xc = "PBE"
xray_energy = 38
xray_polar = [ "1", "0", "0",]
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [172.28.3.246]"
chemical_symbols = [ "Al",]
chemical_formula = "Al"
cell_parameters = [ "4.0339", "4.0339", "4.0339", "90.0", "90.0", "90.0",]
kpts_density = "1728"
Atoms = [ "Atom('Al', [0.0, 0.0, 0.0], index=0)",]
mpirun = "/usr/bin/mpirun -np 8"
config = "settings.toml"
