QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 7:58 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 7.099200410663005E-03 -2.434376602889399E-02 6.933263583419800E-03 1.715963803129902E+00 1.687933233349188E+00 1.687464484188835E+00 1.007118245195257E+01 1.007339857744825E+01 1.340178995585152E+01 5.154676432618325E+00 4.984972981000295E+00 1.645881237252247E+00 3.329598748348312E+00 5.073485915721709E-02 3.353605314272141E+00 5.126226530045314E+00 1.646981884048164E+00 5.071306483099118E+00 6.693295760817615E+00 3.491938867853582E+00 3.302999464986420E+00 8.443380632708962E+00 5.091419748235684E+00 5.078948815325195E+00 -1.050428786930577E-02 3.362966770592756E+00 3.372810288108595E+00 1.676829463132667E+00 5.110133832771655E+00 5.180808298166253E+00 3.338721333955188E+00 6.662996501079220E+00 3.365321670827230E+00 5.201738130054004E+00 8.380254599310918E+00 5.148414261721164E+00 3.465438389186687E+00 3.338942632783976E+00 6.772909740851649E+00 5.147806515461351E+00 5.033996378554284E+00 8.414275010304429E+00 6.707676546711230E+00 6.683124706206003E+00 6.703844373125200E+00 8.356428987236734E+00 8.427748596641065E+00 8.382165188204842E+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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