QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 7:33 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 6.282486048613127E-02 -5.895412183084488E-02 3.473924564937868E-02 1.625443261618404E+00 1.649800693849563E+00 1.793673120214052E+00 1.010016948743613E+01 1.012330627024473E+01 1.353063184200255E+01 5.083590896773456E+00 5.064017322450018E+00 1.705853558996457E+00 3.506580453982621E+00 -3.266512371250373E-03 3.381727201264119E+00 5.115053278120587E+00 1.747837505807671E+00 5.122784671677044E+00 6.776863830782911E+00 3.305527550400462E+00 3.462928684643815E+00 8.360827979030196E+00 5.072646750735609E+00 5.012728563122323E+00 -3.636117262727171E-03 3.388964665054155E+00 3.388544851349965E+00 1.709082708918587E+00 5.146973976550707E+00 5.081201474917878E+00 3.356484862473902E+00 6.795308896387160E+00 3.437759741225426E+00 4.985894529769693E+00 8.459684019542502E+00 5.095240539824556E+00 3.353457131866733E+00 3.448317810635573E+00 6.732146156358356E+00 5.062608959549804E+00 5.045678055999651E+00 8.426699548027793E+00 6.678503285189711E+00 6.659014022159541E+00 6.831048411293692E+00 8.377800594523496E+00 8.369612543453057E+00 8.303736817616041E+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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