QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13:10:15 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 3.814696488816421E-02 -2.286153473152326E-03 -8.538745061061329E-02 1.715810779176277E+00 1.573760154227844E+00 1.797382707022753E+00 1.006707964068046E+01 1.012998644565480E+01 1.350807297499016E+01 5.031026831835441E+00 5.110924336518097E+00 1.640291376551582E+00 3.452652200737955E+00 -1.271766480370095E-01 3.382267677248740E+00 5.238692045285404E+00 1.590645657100085E+00 4.991452187701318E+00 6.789210329606393E+00 3.387294556831771E+00 3.403456280496005E+00 8.472037828941277E+00 5.115462293365956E+00 5.160341245336796E+00 3.872225105450663E-02 3.347530993020568E+00 3.433875542207199E+00 1.864676094807709E+00 5.042957733664634E+00 4.963410132258944E+00 3.474930500583476E+00 6.729278703726025E+00 3.165039017897211E+00 5.135559550381679E+00 8.375235161213405E+00 5.046935651002380E+00 3.401694132733975E+00 3.388326148663486E+00 6.807686556764483E+00 5.014342307924777E+00 5.103971277921676E+00 8.401292737221651E+00 6.810460548455651E+00 6.798796875665382E+00 6.652266927716234E+00 8.528426782652804E+00 8.375175137915443E+00 8.502166740485949E+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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