Input 03-ACBN0_restricted.01-lif.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_mpi_opt_autotools: [foss2023a-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 | -2.430972939000000e+01 | -2.430972939000000e+01 | 1.220000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.442250723000000e+01 | -1.442250723000000e+01 | 7.210000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.496861470000000e+00 | -4.496861470000000e+00 | 2.250000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 8.278887590000000e+00 | 8.278887590000000e+00 | 4.140000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -4.382265880000000e+00 | -4.382265879999999e+00 | 2.190000000000000e-07 | -8.881784197001252e-16 | PASS |
| Correlation energy | -4.934883100000000e-01 | -4.934883100000000e-01 | 2.470000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.763286828000000e+01 | 1.763286828000000e+01 | 8.820000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hubbard energy | 5.465877000000000e-02 | 5.465877000000000e-02 | 2.730000000000000e-07 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Li) | -3.323924450000000e-11 | 0.000000000000000e+00 | 1.000000000000000e-04 | -3.323924450000000e-11 | PASS |
| Local Magnetic Moment (F) | 3.323924450000000e-11 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.323924450000000e-11 | PASS |
| Occupation F down 2p2 | 1.923115300000000e+00 | 1.922801460000000e+00 | 4.810000000000000e-03 | 3.138400000000097e-04 | PASS |
| Occupation F down 2p3 | 1.923115300000000e+00 | 1.922801460000000e+00 | 4.810000000000000e-03 | 3.138400000000097e-04 | PASS |
| U2p F | 4.928940000000000e-01 | 4.928830000000000e-01 | 2.460000000000000e-05 | 1.099999999998325e-05 | PASS |
| Kanamori U | 8.576080000000000e-01 | 8.575900000000000e-01 | 4.290000000000000e-04 | 1.800000000007351e-05 | PASS |
| Kanamori Up | 7.756400000000000e-01 | 7.756240000000000e-01 | 3.880000000000000e-05 | 1.600000000001600e-05 | PASS |
| Kanamori J | 4.185800000000000e-02 | 4.185700000000001e-02 | 2.090000000000000e-05 | 9.999999999940612e-07 | PASS |
| k-point 2 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 5.000000000000000e-01 | 5.000000000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.419970000000000e-01 | -9.419970000000000e-01 | 4.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -4.097020000000000e-01 | -4.097020000000000e-01 | 2.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -4.097020000000000e-01 | -4.097020000000000e-01 | 2.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | 2.830530000000000e-01 | 2.830530000000000e-01 | 1.420000000000000e-05 | 0.000000000000000e+00 | PASS |