Input 13-j_dependent.01_O2.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
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 | -3.026668768000000e+01 | -3.026668768000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.695900110000000e+00 | -7.695900110000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.294088683000000e+01 | 4.294088683000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Exchange energy | -5.940351460000000e+00 | -5.940351460000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Correlation energy | -7.051319000000000e-01 | -7.051319000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.946927297000000e+01 | 1.946927297000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| External energy | -1.041664983300000e+02 | -1.041664983300000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Hubbard energy | 1.351392800000000e-01 | 1.351392800000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Occupation 1s dn | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| U2p O1 | -2.261400000000000e-02 | -2.261400000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| U2p O1 | 1.414290000000000e-01 | 1.414290000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| U2p O2 | -2.261400000000000e-02 | -2.261400000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| U2p O2 | 1.414290000000000e-01 | 1.414290000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.398143000000000e+00 | -1.398143000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2] | -1.353778000000000e+00 | -1.353778000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | 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 | 4.011250000000000e-01 | 4.011250000000000e-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 | 4.011250000000000e-01 | 4.011250000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |