QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 8: 4:49 2 Nov 2026 10 1 1 1 1 10 scf from_scratch Mn2O4 /usr/share/espresso/pseudo /var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhie-20261101-190957 true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 5.493804400000000e1 mn_pbe_v1.5.uspp.F.UPF 1.000000000000000e0 1.599900000000000e1 O.pbe-n-kjpaw_psl.0.1.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 4.153618021927443e0 4.153618021927443e0 2.712701851900293e0 2.508785285244176e0 2.508785285244176e0 0.000000000000000e0 5.798450758610710e0 5.798450758610710e0 0.000000000000000e0 6.662403307171618e0 1.644832736683267e0 2.712701851900293e0 1.644832736683267e0 6.662403307171618e0 2.712701851900293e0 8.307236043854886e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 8.307236043854886e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 5.425403703800586e0 PBE 0 3.900000000000000e0 atomic true false false mv 0.000000000000000e0 smearing false 1.500000000000000e1 6.000000000000000e1 davidson plain 7.000000000000000e-1 3.674932250786490e-7 8 100 false false false false 0.000000000000000e0 false 20 20 Monkhorst-Pack none 1.000000000000000e2 false false none 0.000000000000000e0 1.738720880000000e2 0.000000000000000e0 false false false false false true false false false

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