Input 35-slater_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 3.070000000000000e-05 0.000000000000000e+00 PASS
Sz [4] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Total energy -1.497223418000000e+01 -1.497223286000000e+01 7.490000000000000e-08 -1.319999997306809e-06 FAIL
Exchange energy -2.515669730000000e+00 -2.515669820000000e+00 1.260000000000000e-07 8.999999989711682e-08 PASS
Eigenvalue [1] -1.053304000000000e+00 -1.053305000000000e+00 5.270000000000000e-06 9.999999999177334e-07 PASS
Sx [1] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Sy [1] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Sz [1] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue [4] -6.145480000000000e-01 -6.145490000000000e-01 3.070000000000000e-05 1.000000000028756e-06 PASS
Sx [4] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Sy [4] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [6] -4.583050000000000e-01 -4.583040000000000e-01 2.290000000000000e-05 -1.000000000028756e-06 PASS
Sx [6] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Sy [6] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Sz [4] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Sz [6] 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Compare to other inputs