Input 17-scfinlcao_alt.01-gs.inp
Commits >
Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 >
Run foss_cmake: [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 | -1.390517814050000e+03 | -1.390517814050000e+03 | 6.949999999999999e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 1.601151136450000e+03 | 1.601151136450000e+03 | 8.010000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.627088617700000e+02 | -3.627088617800000e+02 | 1.810000000000000e-07 | 1.000000793283107e-08 | PASS |
| Hartree energy | 2.714909395650000e+03 | 2.714909395650000e+03 | 1.360000000000000e-07 | 4.547473508864641e-13 | PASS |
| Int[n*v_xc] | -3.745936705000000e+02 | -3.745936705000000e+02 | 1.870000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.628949545900000e+02 | -2.628949545900000e+02 | 1.310000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -2.574940898000000e+01 | -2.574940898000000e+01 | 1.290000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.571100544300000e+02 | 5.571100544300000e+02 | 2.790000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -5.975044026320000e+03 | -5.975044026320000e+03 | 2.990000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.576458000000000e+01 | -2.576458000000000e+01 | 1.290000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.255377200000000e+01 | -2.255377200000000e+01 | 1.130000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -2.254297600000000e+01 | -2.254297600000000e+01 | 1.130000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -1.751810200000000e+01 | -1.751810200000000e+01 | 8.760000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -1.418641000000000e+01 | -1.418641000000000e+01 | 7.090000000000000e-05 | -1.776356839400250e-15 | PASS |
| Eigenvalue 6 | -1.311415000000000e+01 | -1.311415000000000e+01 | 6.560000000000000e-05 | -1.776356839400250e-15 | PASS |
| Eigenvalue 7 | -1.310083700000000e+01 | -1.310083700000000e+01 | 6.550000000000000e-06 | 1.776356839400250e-15 | PASS |
| Eigenvalue 8 | -9.333383000000000e+00 | -9.333383000000000e+00 | 4.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -9.329644999999999e+00 | -9.329644999999999e+00 | 4.660000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | -8.677989000000000e+00 | -8.677989000000000e+00 | 4.340000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 11 | -8.575360999999999e+00 | -8.575360999999999e+00 | 4.290000000000000e-14 | 0.000000000000000e+00 | PASS |
| Eigenvalue 12 | -8.565930000000000e+00 | -8.565930000000000e+00 | 4.280000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 13 | -8.091295000000001e+00 | -8.091294999999999e+00 | 4.050000000000000e-05 | -1.776356839400250e-15 | PASS |
| Dipole Moment x | 2.934780000000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-10 | 2.934780000000000e-14 | PASS |
| Dipole Moment y | 7.076410000000000e-03 | 7.076410000000000e-03 | 3.540000000000000e-07 | 0.000000000000000e+00 | PASS |
| Dipole Moment z | 8.004480000000000e-01 | 8.004480000000000e-01 | 4.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Partial charge 1 | 3.983000000000000e+00 | 3.983000000000000e+00 | 1.990000000000000e-02 | 4.440892098500626e-16 | PASS |
| Partial charge 2 | 9.460000000000000e-01 | 9.460000000000000e-01 | 4.730000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 3 | 7.023000000000000e+00 | 7.023000000000001e+00 | 3.510000000000000e-02 | -8.881784197001252e-16 | PASS |
| Partial charge 4 | 7.024000000000000e+00 | 7.024000000000000e+00 | 3.510000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 5 | 7.024000000000000e+00 | 7.024000000000000e+00 | 3.510000000000000e-02 | 0.000000000000000e+00 | PASS |