Input 03-sodium_chain.01-ground_state.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 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 1.600000000000000e+01 | 1.600000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | 2.021960150000000e+00 | 2.021960160000000e+00 | 1.010000000000000e-06 | -9.999999939225290e-09 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.455995550000000e+00 | -3.455995490000000e+00 | 1.730000000000000e-07 | -6.000000007944095e-08 | PASS |
| Hartree energy | -4.551474930000000e+00 | -4.551474860000000e+00 | 2.280000000000000e-07 | -7.000000046275545e-08 | PASS |
| Exchange energy | -2.359241860000000e+00 | -2.359241890000000e+00 | 1.180000000000000e-07 | 2.999999981767587e-08 | PASS |
| Correlation energy | -7.352282500000000e-01 | -7.352283300000000e-01 | 3.680000000000000e-07 | 7.999999995789153e-08 | PASS |
| Kinetic energy | 1.636914570000000e+00 | 1.636914540000000e+00 | 8.180000000000000e-08 | 3.000000003972048e-08 | PASS |
| External energy | 8.030990600000001e+00 | 8.030990720000000e+00 | 4.020000000000000e-07 | -1.199999992707035e-07 | PASS |