atoms = "/var/www/html/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-212922/gr.cif"
directory = "/var/www/html/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-212922/"
mpi = 32
start_date = "Thu Nov 30 21:29:25 2023"
compute = "ELECTRONS"
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 = "borondics"
user_ip = " [195.221.0.23]"
mpirun = "/usr/bin/mpirun -np 32"
chemical_symbols = [ "C", "C",]
chemical_formula = "C2"
supercell = [ "2", "2", "2",]
kpoints = [ "4", "4", "4",]
kpts_density = "1024"
label = "C2"
Atoms = [ "Atom('C', [0.0, 0.0, 0.0], index=0)", "Atom('C', [2.4599999999876943, 1.420292490054905, 0.0], index=1)",]
config = "/var/www/html/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-212922/settings.toml"
end_date = "Thu Nov 30 21:29:42 2023"
duration = 17.30449080467224
