Input 13-j_dependent.01_O2.inp
Commits >
Commit 61d12a07bb2f18211cbe349e5d87c7e10e0bf297 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-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 | -3.026669821000000e+01 | -3.026668768000000e+01 | 1.000000000000000e-04 | -1.053000000084126e-05 | PASS |
| Eigenvalues sum | -7.695892560000000e+00 | -7.695900110000000e+00 | 1.000000000000000e-04 | 7.550000000300372e-06 | PASS |
| Hartree energy | 4.294088736000000e+01 | 4.294088683000000e+01 | 1.000000000000000e-04 | 5.300000012198325e-07 | PASS |
| Exchange energy | -5.940351520000000e+00 | -5.940351460000000e+00 | 1.000000000000000e-04 | -6.000000052353016e-08 | PASS |
| Correlation energy | -7.051319000000000e-01 | -7.051319000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.946927287000000e+01 | 1.946927297000000e+01 | 1.000000000000000e-04 | -9.999999761589606e-08 | PASS |
| External energy | -1.041664988100000e+02 | -1.041664983300000e+02 | 1.000000000000000e-04 | -4.799999970828139e-07 | PASS |
| Hubbard energy | 1.351288600000000e-01 | 1.351392800000000e-01 | 1.000000000000000e-04 | -1.042000000001098e-05 | PASS |
| Occupation 1s dn | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| U2p O1 | -2.261800000000000e-02 | -2.261400000000000e-02 | 1.000000000000000e-04 | -4.000000000000531e-06 | PASS |
| U2p O1 | 1.414230000000000e-01 | 1.414290000000000e-01 | 1.000000000000000e-04 | -6.000000000006001e-06 | PASS |
| U2p O2 | -2.261800000000000e-02 | -2.261400000000000e-02 | 1.000000000000000e-04 | -4.000000000000531e-06 | PASS |
| U2p O2 | 1.414230000000000e-01 | 1.414290000000000e-01 | 1.000000000000000e-04 | -6.000000000006001e-06 | PASS |
| Eigenvalue [1] | -1.398142000000000e+00 | -1.398143000000000e+00 | 1.000000000000000e-04 | 9.999999999177334e-07 | 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 |