Input 03-sodium_chain.03-ground_state_disp.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Space group | 1.230000000000000e+02 | 1.230000000000000e+02 | 6.050000000000000e-06 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 1.600000000000000e+01 | 1.600000000000000e+01 | 6.050000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | 2.021960210000000e+00 | 2.021960180000000e+00 | 1.010000000000000e-07 | 2.999999981767587e-08 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.455994370000000e+00 | -3.455994370000000e+00 | 1.730000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | -4.551473600000000e+00 | -4.551473590000000e+00 | 2.280000000000000e-07 | -9.999999939225290e-09 | PASS |
| Exchange energy | -2.359242430000000e+00 | -2.359242440000000e+00 | 1.180000000000000e-07 | 9.999999939225290e-09 | PASS |
| Correlation energy | -7.352283600000000e-01 | -7.352282600000000e-01 | 3.680000000000000e-07 | -1.000000000583867e-07 | PASS |
| Kinetic energy | 1.636914320000000e+00 | 1.636914310000000e+00 | 8.180000000000000e-08 | 9.999999939225290e-09 | PASS |
| External energy | 8.030990960000000e+00 | 8.030990610000000e+00 | 4.020000000000000e-07 | 3.500000005374204e-07 | PASS |