version = "26.06.01"
atoms = "/var/lib/material-modelling/data/La2CuO4.cif-QuantumEspresso-farhie-20260807-105815/La2CuO4.cif"
calculator = "ESPRESSO"
compute = "ELECTRONS_3D_PHONONS_3D"
convergence = 1e-5
directory = "/var/lib/material-modelling/data/La2CuO4.cif-QuantumEspresso-farhie-20260807-105815"
displacement = 0.01
ecut = 408.0
eigensolver = "rmm-diis"
epoints = 101
kpoints3d = 11
kpoints = [ "np.int64(3)", "np.int64(3)", "np.int64(3)",]
label = "Cu2La4O8"
mpi = 48
occupations = 0.13
potentials = "/usr/share/espresso/pseudo"
qpoints3d = [ -1, 1, 21,]
start_date = "Fri Aug  7 10:58:21 2026"
supercell = [ "np.int64(2)", "np.int64(2)", "np.int64(2)",]
tolerance = 1e-5
to_all = "True"
to_hdf5 = true
to_html = true
to_json = true
to_mat = true
to_npy = true
to_nrrd = true
to_mccode = true
to_png = true
to_svg = true
to_toml = true
temperature = 300
wpoints = 51
xc = "PBE"
xray_energy = 38
xray_polar = [ "np.int64(1)", "np.int64(0)", "np.int64(0)",]
smearing = "semiconductor"
user_id = "farhie"
user_ip = " [172.28.3.246]"
chemical_symbols = [ "La", "La", "La", "La", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O",]
chemical_formula = "Cu2La4O8"
cell_parameters = [ "np.float64(3.813804)", "np.float64(3.813804)", "np.float64(13.224902)", "np.float64(90.0)", "np.float64(90.0)", "np.float64(90.0)",]
kpts_density = "np.int64(3024)"
Atoms = [ "Atom('La', [np.float64(0.0), np.float64(0.0), np.float64(4.7727745574860005)], index=0)", "Atom('La', [np.float64(1.9069019999999999), np.float64(1.9069019999999999), np.float64(1.8396764425140002)], index=1)", "Atom('La', [np.float64(1.9069019999999999), np.float64(1.9069019999999999), np.float64(11.385225557486)], index=2)", "Atom('La', [np.float64(0.0), np.float64(0.0), np.float64(8.452127442514)], index=3)", "Atom('Cu', [np.float64(0.0), np.float64(0.0), np.float64(0.0)], index=4)", "Atom('Cu', [np.float64(1.9069019999999999), np.float64(1.9069019999999999), np.float64(6.612451)], index=5)", "Atom('O', [np.float64(0.0), np.float64(1.9069019999999999), np.float64(0.0)], index=6)", "Atom('O', [np.float64(1.9069019999999999), np.float64(0.0), np.float64(0.0)], index=7)", "Atom('O', [np.float64(0.0), np.float64(0.0), np.float64(2.462820599852)], index=8)", "Atom('O', [np.float64(1.9069019999999999), np.float64(1.9069019999999999), np.float64(4.149630400148)], index=9)", "Atom('O', [np.float64(1.9069019999999999), np.float64(0.0), np.float64(6.612451)], index=10)", "Atom('O', [np.float64(0.0), np.float64(1.9069019999999999), np.float64(6.612451)], index=11)", "Atom('O', [np.float64(1.9069019999999999), np.float64(1.9069019999999999), np.float64(9.075271599852)], index=12)", "Atom('O', [np.float64(0.0), np.float64(0.0), np.float64(10.762081400148)], index=13)",]
mpirun = "/usr/bin/mpirun -np 48"
config = "settings.toml"
