Input 35-slater_x.02-gs_spinors.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_serial_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 -1.497223286000000e+01 -1.497223286000000e+01 7.490000000000000e-08 1.776356839400250e-15 PASS
Exchange energy -2.515669820000000e+00 -2.515669820000000e+00 1.260000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1] -1.053305000000000e+00 -1.053305000000000e+00 5.270000000000000e-06 0.000000000000000e+00 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] -6.145490000000000e-01 -6.145490000000000e-01 3.070000000000000e-05 0.000000000000000e+00 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] -4.583040000000000e-01 -4.583040000000000e-01 2.290000000000000e-05 0.000000000000000e+00 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