version = "1.0.7"
atoms = "/var/www/html/data/material-modeling/1525236.cif-QuantumEspresso-farhie-20250526-165458/1525236.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D_PHONONS_3D"
convergence = 1e-5
directory = "/var/www/html/data/material-modeling/1525236.cif-QuantumEspresso-farhie-20250526-165458"
displacement = 0.01
ecut = 136.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "4", "4", "4",]
label = "Cu2"
mpi = 16
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Mon May 26 16:55:01 2025"
supercell = [ "2", "2", "2",]
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 = true
to_png = false
to_svg = true
to_toml = false
temperature = 300
wpoints = 51
xc = "PBE"
xray_energy = 38
xray_polar = [ "1", "0", "0",]
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [172.28.3.246]"
chemical_symbols = [ "Cu", "Cu",]
chemical_formula = "Cu2"
cell_parameters = [ "2.612", "2.612", "4.231", "90.0", "90.0", "119.99999999999999",]
kpts_density = "1024"
Atoms = [ "Atom('Cu', [-0.00013059999999952694, 1.5081143050684587, 1.05775], index=0)", "Atom('Cu', [1.3058694000000004, 0.7539440496164951, 3.17325], index=1)",]
mpirun = "/usr/bin/mpirun -np 16"
config = "settings.toml"
