QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 6:37 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 4.712668616832012E-03 2.980954668187396E-02 -1.800824564352963E-03 1.690436011466586E+00 1.696650847940763E+00 1.688689670151799E+00 1.010254324021897E+01 1.011464738213709E+01 1.350159485008307E+01 5.036091478664031E+00 5.058002569084402E+00 1.671932902880622E+00 3.392909645922995E+00 -2.878406081682247E-02 3.359764445470274E+00 5.062618077752552E+00 1.714747385320830E+00 5.054247306558922E+00 6.730161324752067E+00 3.405875254143099E+00 3.342963040697926E+00 8.384264933514325E+00 5.063804874422269E+00 5.046002356604555E+00 -1.929850330309358E-02 3.383712534435662E+00 3.374933703389866E+00 1.674503727580744E+00 5.031295559766428E+00 5.071976860453788E+00 3.382613559112747E+00 6.738778923022997E+00 3.405222919292294E+00 5.035268135069205E+00 8.396988096391700E+00 5.042414638889109E+00 3.369465086755399E+00 3.374924986754786E+00 6.736094374432575E+00 5.062142689210694E+00 5.031839138999430E+00 8.453099540894295E+00 6.739100642955388E+00 6.761766906413771E+00 6.747129645626997E+00 8.434447728931328E+00 8.436583385164440E+00 8.434276809649255E+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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