QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 9:47 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 4.051728709651255E-02 6.548898854442692E-02 1.667131079487736E-02 1.650484164066770E+00 1.606967325919414E+00 1.693302686106219E+00 1.000967715800460E+01 9.834951996918155E+00 1.352255507373534E+01 5.140899270488732E+00 4.832225049089681E+00 1.589757544389836E+00 3.428828136627785E+00 1.944051466959548E-01 3.372291258239722E+00 4.986703497695037E+00 1.667882059691239E+00 5.185396800569632E+00 6.679618306084537E+00 3.294813837059430E+00 3.324713885421174E+00 8.335739845371727E+00 5.067080471448035E+00 5.208999672521847E+00 3.052656708422620E-02 3.346482587377970E+00 3.342754368743585E+00 1.537463143612336E+00 5.138931587124088E+00 5.048135257204762E+00 3.353273657255504E+00 7.042358014203242E+00 3.398554596350006E+00 4.984455847162543E+00 8.385531389705440E+00 5.164002199209844E+00 3.381029040299083E+00 3.234428964341168E+00 6.827507621694886E+00 4.992359339858026E+00 5.232490793471811E+00 8.527866096147845E+00 6.698387281679584E+00 6.861691579266577E+00 6.747064491761837E+00 8.506391778517102E+00 8.471616957379215E+00 8.345847230086434E+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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