INFO: Reading configuration file /var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-171515/config.toml.
INFO: Using material-modelling 26.10.19
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-171515/NiHO2.cif [Wed Oct 21 17:15:16 2026]
INFO: supercell   = [2 2 2]
INFO: kpoints     = [3 3 3]
INFO: kpts_density= 2160
INFO: directory   = /var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-171515
INFO: H4Ni2O4 Bravais lattice: MCL(a=3.14738, b=5.44718, c=6.7205, alpha=85.5266); Spacegroup: C 2/m (12)
INFO: Estimated ~3952 G-vectors at ecut=612.3 eV (V=775.2 bohr^3). Max 39 MPI procs/pool for >= 100 G-vectors/proc.
INFO: limiting MPI from 128 to 39 processes (>=100 G-vectors/proc)
INFO: Starting computations in file:///var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-171515 [Wed Oct 21 17:15:16 2026]
INFO: Using calculator ESPRESSO.
INFO: Using kpoint [11 11 11]
INFO: Using kpoint [21 21 21]
INFO: Computing ground state [Wed Oct 21 17:15:16 2026]
INFO: Computing electronic density of states [Wed Oct 21 17:15:51 2026]
INFO: Computing electronic band structure 1d [Wed Oct 21 17:16:10 2026]
INFO: H4Ni2O4: Ef=4.6307 eV. Gap=1.20 meV.
/usr/lib/python3/dist-packages/ase/dft/kpoints.py:405: UserWarning:

Please do not use (kpts, x, X) = bandpath(...).  Use path = bandpath(...) and then kpts = path.kpts and (x, X, labels) = path.get_linear_kpoint_axis().

INFO: Saving results into file:///var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-171515 [Wed Oct 21 18:10:12 2026]
INFO: Report available at file:///var/lib/material-modelling/data/NiHO2.cif-QuantumEspresso-stefanss-20261021-171515/README.html