Input 36-kli_x.02-gs_spinors.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.960000000000000e-05 0.000000000000000e+00 PASS
Total energy -1.497403662000000e+01 -1.497403662000000e+01 7.490000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -2.491541790000000e+00 -2.491541790000000e+00 1.250000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1] -8.754520000000000e-01 -8.754510000000000e-01 4.380000000000000e-05 -1.000000000028756e-06 PASS
Sz [1] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4] -4.376040000000000e-01 -4.376020000000000e-01 2.190000000000000e-05 -2.000000000002000e-06 PASS
Sz [4] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [6] -3.897070000000000e-01 -3.897040000000000e-01 1.950000000000000e-05 -3.000000000030756e-06 PASS
Sz [6] 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e-05 0.000000000000000e+00 PASS
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