Input 36-kli_x.01-gs.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_cmake: [foss2023a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.497403591000000e+01 -1.497403591000000e+01 7.490000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -2.491542270000000e+00 -2.491542270000000e+00 1.250000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1 up] -8.114620000000000e-01 -8.114620000000000e-01 4.060000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [1 dn] -1.029051000000000e+00 -1.029051000000000e+00 5.150000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [4 up] -3.897060000000000e-01 -3.897060000000000e-01 1.950000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4 dn] -5.912030000000000e-01 -5.912030000000000e-01 2.960000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs