Input 36-kli_x.02-gs_spinors.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.960000000000000e-05 0.000000000000000e+00 PASS
Total energy -1.497357070000000e+01 -1.497349036000000e+01 8.839999999999999e-05 -8.034000000023411e-05 PASS
Exchange energy -2.491549570000000e+00 -2.491549080000000e+00 5.390000000000000e-07 -4.900000001306637e-07 PASS
Eigenvalue [1] -1.069777000000000e+00 -1.069756000000000e+00 2.350000000000000e-05 -2.100000000004876e-05 PASS
Sz [1] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue [4] -6.309860000000000e-01 -6.309660000000000e-01 3.150000000000000e-05 -2.000000000002000e-05 PASS
Sz [4] -5.000000000000000e-01 -5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue [6] -4.519550000000000e-01 -4.519560000000000e-01 2.260000000000000e-05 1.000000000028756e-06 PASS
Sz [6] 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
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