QEXSD_23.03.10 XML file generated by PWSCF This run was terminated on: 13: 9:31 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 4.852817687161396E-02 -5.033293458007370E-02 -1.105411202146829E-01 1.413773822196557E+00 1.682563487063678E+00 1.852616775603685E+00 1.026794585945581E+01 1.006779027603964E+01 1.342440535740205E+01 5.099782554262460E+00 4.961156054237376E+00 1.713678470627851E+00 3.442710633271304E+00 1.159283881200932E-01 3.360863348883901E+00 5.036245426127572E+00 1.602205937392283E+00 4.977360936206908E+00 6.719253921326588E+00 3.405037547328778E+00 3.456647774225555E+00 8.349926931872053E+00 5.196528435419166E+00 5.029872338869302E+00 -2.018916709438738E-03 3.299725266201284E+00 3.141269030393230E+00 1.768693452709518E+00 5.125111464412774E+00 5.028908204750119E+00 3.376656243020501E+00 6.789402266062758E+00 3.222687351522919E+00 5.005501573215181E+00 8.500863479654980E+00 4.936976632077849E+00 3.398063742242472E+00 3.242148134013122E+00 6.784724321313583E+00 5.052122174419830E+00 4.902881967317303E+00 8.535868263180834E+00 6.671244230663214E+00 6.664095315469043E+00 6.759604117791532E+00 8.534346844207045E+00 8.329835092737127E+00 8.431644245211274E+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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