QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 11:19: 8 5 Oct 2026 32 1 1 1 16 2 scf from_scratch pwscf /usr/share/espresso/pseudo /var/lib/material-modelling/data/155_123.cif-QuantumEspresso-lzl114077-20261005-103143 true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 9.595000000000001e1 Mo_ONCV_PBE-1.0.oncvpsp.upf 1.081000000000000e1 b_pbe_v1.4.uspp.F.UPF 0.000000000000000e0 0.000000000000000e0 2.089035292947709e1 0.000000000000000e0 0.000000000000000e0 1.619004206054224e1 2.488769306132139e0 2.488769306132139e0 1.854019749500966e1 4.977538612264278e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 4.977538612264278e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 3.708039499001933e1 PBE false false false mp 0.000000000000000e0 smearing false 1.500000000000000e1 6.000000000000000e1 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 Monkhorst-Pack none 1.000000000000000e2 false false none 0.000000000000000e0 2.027100000000000e2 0.000000000000000e0 false false false false false false false false false

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