Input 23-hybrids.04-parstates.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 6.180000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -8.708054770000000e+00 | -8.708054770000000e+00 | 4.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -7.857800700000000e+00 | -7.857800800000000e+00 | 3.930000000000000e-06 | 9.999999939225290e-08 | PASS |
| Eigenvalues sum | -2.959115400000000e-01 | -2.959116100000000e-01 | 1.480000000000000e-07 | 7.000000001866624e-08 | PASS |
| Hartree energy | 5.832461700000000e-01 | 5.832461000000000e-01 | 2.920000000000000e-06 | 7.000000001866624e-08 | PASS |
| Kinetic energy | 3.130350780000000e+00 | 3.130350720000000e+00 | 1.570000000000000e-07 | 6.000000007944095e-08 | PASS |
| External energy | -1.335231600000000e+00 | -1.335231570000000e+00 | 7.150000000000000e-08 | -3.000000003972048e-08 | PASS |
| k-point 2 (x) | 3.333330000000000e-01 | 3.333330000000000e-01 | 1.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.656440000000000e-01 | -2.656430000000000e-01 | 1.330000000000000e-05 | -9.999999999732445e-07 | PASS |
| Eigenvalue 2 | -4.933700000000000e-02 | -4.933700000000000e-02 | 2.470000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | 1.236880000000000e-01 | 1.236890000000000e-01 | 6.180000000000000e-06 | -9.999999999871223e-07 | PASS |