QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 8:24 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 5.210408512464821E-02 -1.645618165888583E-02 1.515894721442878E-02 1.703400891237794E+00 1.647288029357853E+00 1.741403919058004E+00 1.010106083217493E+01 1.006813507177547E+01 1.351172185043526E+01 5.004554053990209E+00 5.057087446496392E+00 1.684646296623863E+00 3.431887894093170E+00 2.691148951631188E-02 3.368907714683483E+00 5.101850436525077E+00 1.763976614392100E+00 5.087113067623445E+00 6.741239983710358E+00 3.295956201750489E+00 3.309943344269333E+00 8.408512611135933E+00 5.020935472524612E+00 5.044890069765800E+00 3.211585283381965E-03 3.400355764640482E+00 3.366329836139322E+00 1.712743914743766E+00 5.059144975998912E+00 4.943497083250985E+00 3.317073938698738E+00 6.732484494696840E+00 3.301746784978066E+00 5.089500836185561E+00 8.512597339037029E+00 5.124583589627452E+00 3.358226080555319E+00 3.454838461237672E+00 6.749081298552493E+00 5.036379801478028E+00 5.020714915336177E+00 8.408668798012942E+00 6.718646639019187E+00 6.750314274836512E+00 6.749756300622056E+00 8.425989028351710E+00 8.450587148226161E+00 8.493316205042039E+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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-1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 lattice_symmetry -1.000000000000000E+00 -1.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 lattice_symmetry -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 lattice_symmetry 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 lattice_symmetry 0.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 -1.000000000000000E+00 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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