QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13:10: 2 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 -6.080664642910975E-02 9.731719305421761E-02 -3.163168449696353E-02 1.647024016560877E+00 1.594917264436174E+00 1.725187579771257E+00 1.030585997364683E+01 1.001011237116889E+01 1.348359455745300E+01 5.188925310060148E+00 5.047964785549238E+00 1.727906208800297E+00 3.269944897541713E+00 4.046915548345085E-02 3.352643967311894E+00 5.148627792500017E+00 1.797354990704329E+00 5.300168109294557E+00 6.795420472637980E+00 3.401109828099589E+00 3.388693192228125E+00 8.392446965599490E+00 5.087471894453318E+00 5.027578418370794E+00 1.591725536388760E-02 3.494821461644179E+00 3.275222048716208E+00 1.792866183422736E+00 5.179939143805663E+00 5.044333947444667E+00 3.169840306190093E+00 6.683222220922000E+00 3.492874761319161E+00 5.053329087692366E+00 8.331395967456366E+00 5.007795488718866E+00 3.449753618731663E+00 3.421985372884037E+00 6.718077263778710E+00 5.020829922774893E+00 5.018474026049453E+00 8.338661213023309E+00 6.893283957047189E+00 6.710198204717087E+00 6.855657887766521E+00 8.569559878153758E+00 8.520143053114635E+00 8.385034135064702E+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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