QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 14:29:25 7 Oct 2026 16 1 1 1 8 2 scf from_scratch Al4 /usr/share/espresso/pseudo /var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261007-142205 true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 2.698153850000000e1 Al.pbe-n-kjpaw_psl.1.0.0.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.811483107063948e0 3.811483107063948e0 3.811483107063948e0 0.000000000000000e0 3.811483107063948e0 3.811483107063948e0 3.811483107063948e0 0.000000000000000e0 7.622966214127894e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.622966214127894e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.622966214127894e0 PBE false false false mp 0.000000000000000e0 smearing false 7.500000000000000e0 3.000000000000000e1 ppcg plain 7.000000000000000e-1 5.000000000000000e-6 8 200 false false false false 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0.000000000000000e0 1.079261540000000e2 0.000000000000000e0 false false false true false true false false false

true 3 1.769688643849245e-6 false false true true 2.698153850000000e1 Al.pbe-n-kjpaw_psl.1.0.0.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.811483107063948e0 3.811483107063948e0 3.811483107063948e0 0.000000000000000e0 3.811483107063948e0 3.811483107063948e0 3.811483107063948e0 0.000000000000000e0 7.622966214127894e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.622966214127894e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 7.622966214127894e0 1 48 0 crystal_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1 2 3 4 lattice_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 lattice_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 lattice_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 lattice_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 lattice_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 lattice_symmetry 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 lattice_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 lattice_symmetry -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 lattice_symmetry 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 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