Input 13-j_dependent.02_combined_j_orbs.inp
Commits >
Commit 61d12a07bb2f18211cbe349e5d87c7e10e0bf297 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.012219270000000e+01 | -3.012218442000000e+01 | 1.000000000000000e-04 | -8.279999999416532e-06 | PASS |
| Eigenvalues sum | -9.108539130000000e+00 | -9.108588100000000e+00 | 1.000000000000000e-04 | 4.896999999992602e-05 | PASS |
| Hartree energy | 4.284435293000000e+01 | 4.284434951000000e+01 | 1.000000000000000e-04 | 3.419999998754975e-06 | PASS |
| Exchange energy | -5.929795920000000e+00 | -5.929795540000000e+00 | 1.000000000000000e-04 | -3.800000003550963e-07 | PASS |
| Correlation energy | -7.045481600000000e-01 | -7.045481400000000e-01 | 1.000000000000000e-04 | -1.999999998947288e-08 | PASS |
| Kinetic energy | 1.945518780000000e+01 | 1.945518749000000e+01 | 1.000000000000000e-04 | 3.100000007805193e-07 | PASS |
| External energy | -1.040624447500000e+02 | -1.040624410800000e+02 | 1.000000000000000e-04 | -3.669999998123785e-06 | PASS |
| Hubbard energy | 2.750550100000000e-01 | 2.750629700000000e-01 | 1.000000000000000e-04 | -7.960000000029055e-06 | PASS |
| Occupation 1s dn | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| U2p O1 | 4.042150000000000e-01 | 4.042270000000000e-01 | 1.000000000000000e-04 | -1.200000000001200e-05 | PASS |
| U2p O2 | 4.042150000000000e-01 | 4.042270000000000e-01 | 1.000000000000000e-04 | -1.200000000001200e-05 | PASS |
| Eigenvalue [1] | -1.508844000000000e+00 | -1.508848000000000e+00 | 1.000000000000000e-04 | 3.999999999892978e-06 | PASS |
| Eigenvalue [2] | -1.470483000000000e+00 | -1.470487000000000e+00 | 1.000000000000000e-04 | 4.000000000115023e-06 | PASS |
| Total Magnetic Moment x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment z | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O1) x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O1) y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O1) z | 4.045570000000000e-01 | 4.045570000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) z | 4.045570000000000e-01 | 4.045570000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |