Input 36-kli_x.02-gs_spinors.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.960000000000000e-05 0.000000000000000e+00 PASS
Total energy -1.497349504000000e+01 -1.497349036000000e+01 8.839999999999999e-05 -4.679999999979145e-06 PASS
Exchange energy -2.491549430000000e+00 -2.491549080000000e+00 5.390000000000000e-07 -3.500000000933312e-07 PASS
Eigenvalue [1] -1.069757000000000e+00 -1.069756000000000e+00 2.310000000000000e-05 -1.000000000139778e-06 PASS
Sz [1] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue [4] -6.309660000000000e-01 -6.309660000000000e-01 3.150000000000000e-05 0.000000000000000e+00 PASS
Sz [4] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue [6] -4.519570000000000e-01 -4.519560000000000e-01 2.260000000000000e-05 -9.999999999732445e-07 PASS
Sz [6] 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
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