QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 3: 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 6.493444578075077E-03 -3.331663034600586E-02 6.124299426100617E-03 1.677886268363728E+00 1.672371296945610E+00 1.696722275412628E+00 1.013046268013513E+01 1.012857825652188E+01 1.346544723771153E+01 5.049646539382238E+00 5.061749778019142E+00 1.703598399902207E+00 3.361271456877811E+00 -3.508446179300611E-03 3.349419836621597E+00 5.032884777381500E+00 1.700517781517610E+00 5.081119028513911E+00 6.739292281151337E+00 3.389290560922237E+00 3.377160468049251E+00 8.413625347515909E+00 5.062319193582205E+00 5.084554485176106E+00 -6.770140196919761E-04 3.399894017481805E+00 3.320820530068325E+00 1.700694975127639E+00 5.057134757610199E+00 5.049839386419945E+00 3.372060564982964E+00 6.703093466273485E+00 3.366175340573057E+00 5.062238255965579E+00 8.453744493846957E+00 5.045695918723560E+00 3.355048222810404E+00 3.360844703698243E+00 6.757951668165860E+00 5.061702302015480E+00 5.045478789467285E+00 8.435515692794526E+00 6.742487575037929E+00 6.758957812636899E+00 6.727386194524151E+00 8.419624426861152E+00 8.418406573838967E+00 8.398159919772374E+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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