Input 36-kli_x.02-gs_spinors.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss-cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.960000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -1.497349504000000e+01 | -1.497349036000000e+01 | 8.839999999999999e-05 | -4.679999999979145e-06 | PASS |
| Exchange energy | -2.491549430000000e+00 | -2.491549080000000e+00 | 5.390000000000000e-07 | -3.500000000933312e-07 | PASS |
| Eigenvalue [1] | -1.069757000000000e+00 | -1.069756000000000e+00 | 2.350000000000000e-05 | -1.000000000139778e-06 | PASS |
| Sz [1] | -5.000000000000000e-01 | -5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4] | -6.309660000000000e-01 | -6.309660000000000e-01 | 3.150000000000000e-05 | 0.000000000000000e+00 | PASS |
| Sz [4] | -5.000000000000000e-01 | -5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Eigenvalue [6] | -4.519570000000000e-01 | -4.519560000000000e-01 | 2.260000000000000e-05 | -9.999999999732445e-07 | PASS |
| Sz [6] | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |