QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 17:59:29 31 Oct 2026 3 1 1 1 1 3 scf from_scratch Mn2O4 /usr/share/espresso/pseudo /var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhie-20261031-140352/force-sets/sc-0002 false true true none 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 5.493804400000000e1 mn_pbe_v1.5.uspp.F.UPF 1.599900000000000e1 O.pbe-n-kjpaw_psl.0.1.UPF 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 8.307236043854886e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 8.307236043854886e0 0.000000000000000e0 8.307236043854886e0 8.307236043854886e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 5.425403703800586e0 8.307236043854886e0 0.000000000000000e0 5.425403703800586e0 0.000000000000000e0 8.307236043854886e0 5.425403703800586e0 8.307236043854886e0 8.307236043854886e0 5.425403703800586e0 4.153618021927443e0 4.153618021927443e0 2.712701851900293e0 1.246085406578233e1 4.153618021927443e0 2.712701851900293e0 4.153618021927443e0 1.246085406578233e1 2.712701851900293e0 1.246085406578233e1 1.246085406578233e1 2.712701851900293e0 4.153618021927443e0 4.153618021927443e0 8.138105555700879e0 1.246085406578233e1 4.153618021927443e0 8.138105555700879e0 4.153618021927443e0 1.246085406578233e1 8.138105555700879e0 1.246085406578233e1 1.246085406578233e1 8.138105555700879e0 2.492963401142793e0 2.508785285244176e0 1.084047423454055e1 1.081602132909906e1 2.508785285244176e0 0.000000000000000e0 2.508785285244176e0 1.081602132909906e1 0.000000000000000e0 1.081602132909906e1 1.081602132909906e1 0.000000000000000e0 2.508785285244176e0 2.508785285244176e0 5.425403703800586e0 1.081602132909906e1 2.508785285244176e0 5.425403703800586e0 2.508785285244176e0 1.081602132909906e1 5.425403703800586e0 1.081602132909906e1 1.081602132909906e1 5.425403703800586e0 5.798450758610710e0 5.798450758610710e0 0.000000000000000e0 1.410568680246560e1 5.798450758610710e0 0.000000000000000e0 5.798450758610710e0 1.410568680246560e1 0.000000000000000e0 1.410568680246560e1 1.410568680246560e1 0.000000000000000e0 5.798450758610710e0 5.798450758610710e0 5.425403703800586e0 1.410568680246560e1 5.798450758610710e0 5.425403703800586e0 5.798450758610710e0 1.410568680246560e1 5.425403703800586e0 1.410568680246560e1 1.410568680246560e1 5.425403703800586e0 6.662403307171618e0 1.644832736683267e0 2.712701851900293e0 1.496963935102650e1 1.644832736683267e0 2.712701851900293e0 6.662403307171618e0 9.952068780538154e0 2.712701851900293e0 1.496963935102650e1 9.952068780538154e0 2.712701851900293e0 6.662403307171618e0 1.644832736683267e0 8.138105555700879e0 1.496963935102650e1 1.644832736683267e0 8.138105555700879e0 6.662403307171618e0 9.952068780538154e0 8.138105555700879e0 1.496963935102650e1 9.952068780538154e0 8.138105555700879e0 1.644832736683267e0 6.662403307171618e0 2.712701851900293e0 9.952068780538154e0 6.662403307171618e0 2.712701851900293e0 1.644832736683267e0 1.496963935102650e1 2.712701851900293e0 9.952068780538154e0 1.496963935102650e1 2.712701851900293e0 1.644832736683267e0 6.662403307171618e0 8.138105555700879e0 9.952068780538154e0 6.662403307171618e0 8.138105555700879e0 1.644832736683267e0 1.496963935102650e1 8.138105555700879e0 9.952068780538154e0 1.496963935102650e1 8.138105555700879e0 1.661447208770977e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.661447208770977e1 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.085080740760117e1 PBE 0 3.900000000000000e0 atomic false false false mv 0.000000000000000e0 smearing false 1.500000000000000e1 6.000000000000000e1 davidson plain 3.000000000000000e-1 3.674932250786490e-7 8 200 false false false false 0.000000000000000e0 false 20 20 Monkhorst-Pack none 1.000000000000000e2 false false none 0.000000000000000e0 1.390976704000001e3 0.000000000000000e0 false false false true false false false false false

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