QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 7:45 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 -3.622388115570377E-02 -7.500832030934951E-02 9.308876819540898E-02 1.742411600761941E+00 1.646150798327954E+00 1.812857872158686E+00 1.016663764942696E+01 1.009256434233478E+01 1.333961038243874E+01 5.185367427088611E+00 4.976712464774895E+00 1.591882679036451E+00 3.428297879304710E+00 1.383139155649921E-01 3.448803432749300E+00 5.087458820248910E+00 1.718880953262707E+00 5.103871456635086E+00 6.783678090637070E+00 3.386267780980978E+00 3.376233884052451E+00 8.422267827977455E+00 5.012746209080309E+00 5.039577835696242E+00 -9.597674143159900E-02 3.364751488764284E+00 3.314281544451719E+00 1.622598822000335E+00 5.065688326714154E+00 5.134404898868638E+00 3.422387543960123E+00 6.651618594797901E+00 3.314222753405807E+00 5.108823803071235E+00 8.370117381288059E+00 5.042754952481607E+00 3.401509972200629E+00 3.315429363281547E+00 6.746627000620810E+00 4.979861521690970E+00 5.021397202063222E+00 8.443945352261247E+00 6.650343419147372E+00 6.765624373774693E+00 6.739539773382800E+00 8.457137985002859E+00 8.438510435683606E+00 8.503151898156082E+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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