Input 36-kli_x.02-gs_spinors.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.960000000000000e-05 0.000000000000000e+00 PASS
Total energy -1.497403602000000e+01 -1.497349036000000e+01 8.839999999999999e-05 -5.456600000002254e-04 FAIL
Exchange energy -2.491541770000000e+00 -2.491549080000000e+00 5.390000000000000e-07 7.309999999982608e-06 FAIL
Eigenvalue [1] -1.069715000000000e+00 -1.069756000000000e+00 2.310000000000000e-05 4.099999999995774e-05 FAIL
Sz [1] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue [4] -6.318680000000000e-01 -6.309660000000000e-01 3.150000000000000e-05 -9.019999999999584e-04 FAIL
Sz [4] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue [6] -3.897060000000000e-01 -4.519560000000000e-01 2.260000000000000e-05 6.225000000000003e-02 FAIL
Sz [6] 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Compare to other inputs