Input 31-magnon_1d.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
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 | -5.262582840000000e+00 | -5.262582840000000e+00 | 6.200000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 3.920000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.365939480000000e+00 | -5.365939480000000e+00 | 8.720000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.112430000000000e-03 | 1.112430000000000e-03 | 1.430000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -3.608242600000000e-01 | -3.608242600000000e-01 | 7.820000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -6.242330000000000e-03 | -6.242330000000000e-03 | 6.710000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.903809500000000e-01 | 1.903809500000000e-01 | 1.650000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -5.087009610000000e+00 | -5.087009610000000e+00 | 5.430000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 2 (x) | 1.000000000000000e-02 | 1.000000000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -5.542966000000000e+00 | -5.542966000000000e+00 | 1.630000000000000e-05 | 0.000000000000000e+00 | PASS |