QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 5: 0 3 Mar 2026 8 1 1 1 1 8 scf from_scratch diamond ../../../../pseudos ./ false true true low 10000000 1 5.000000000000000E-05 5.000000000000000E-04 5.000000000000000E-01 low 100000 false false 1.201100000000000E+01 C.upf 4.908043958916545E-03 -1.708910748670718E-02 1.206764850769770E-02 1.653765090178711E+00 1.683914541592030E+00 1.662278379344083E+00 1.009866169564296E+01 1.011187531791545E+01 1.346504669434138E+01 5.048222759853488E+00 5.074505984494619E+00 1.674261592456349E+00 3.386118829750162E+00 -2.134836552844101E-02 3.380338385556795E+00 5.082731505204043E+00 1.638455957054783E+00 5.040430668616952E+00 6.751558157955570E+00 3.366489535914421E+00 3.377340178133811E+00 8.414402678192786E+00 5.057126116254731E+00 5.052547933043000E+00 2.206788266195166E-02 3.375134394747999E+00 3.376706303302925E+00 1.677379922193010E+00 5.046275384236362E+00 5.047315641352863E+00 3.377780602780094E+00 6.732697621521835E+00 3.375802488773848E+00 5.094709197438333E+00 8.442278215103039E+00 5.049328854573291E+00 3.393026190877715E+00 3.362615030696787E+00 6.702138103503263E+00 5.036439736075735E+00 5.020136962810141E+00 8.419173701910532E+00 6.741001132153554E+00 6.772333149034287E+00 6.746831107211710E+00 8.421675944105566E+00 8.441489837951753E+00 8.384031942517229E+00 0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00 PBE false false false 0.000000000000000E+00 fixed false 3.000000000000000E+01 1.200000000000000E+02 davidson plain 7.000000000000000E-01 5.000000000000000E-11 8 100 100 false false false false 0.000000000000000E+00 false 20 20 4 16 false Monkhorst-Pack none 1.000000000000000E+02 false false none 0.000000000000000E+00 1.921760000000000E+02 all false false false false false false

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0.000000000000000E+00 lattice_symmetry 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 lattice_symmetry -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 lattice_symmetry 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 lattice_symmetry 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 lattice_symmetry 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 -1.000000000000000E+00 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