Input 03-nlcc.01-Fatom.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | -2.697582466000000e+01 | -2.697582466000000e+01 | 1.350000000000000e-07 | -3.552713678800501e-15 | PASS |
| Eigenvalues sum | -4.203238610000000e+00 | -4.203238610000001e+00 | 2.100000000000000e-14 | 8.881784197001252e-16 | PASS |
| Hartree energy | 2.124599630000000e+01 | 2.124599630000000e+01 | 1.060000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -6.949565610000000e+00 | -6.949565610000001e+00 | 3.470000000000000e-07 | 8.881784197001252e-16 | PASS |
| Correlation energy | -5.741788200000000e-01 | -5.741788200000000e-01 | 2.870000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.850625860000000e+01 | 1.850625860000000e+01 | 9.250000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -5.920434125000000e+01 | -5.920434125000001e+01 | 2.960000000000000e-07 | 7.105427357601002e-15 | PASS |
| Eigenvalue 1 up | -1.097582000000000e+00 | -1.097582000000000e+00 | 5.490000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 dn | -1.038900000000000e+00 | -1.038900000000000e+00 | 5.190000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 up | -4.359440000000000e-01 | -4.359440000000000e-01 | 2.180000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 dn | -3.794620000000000e-01 | -3.794620000000000e-01 | 1.900000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 up | -4.359440000000000e-01 | -4.359440000000000e-01 | 2.180000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 dn | -3.794620000000000e-01 | -3.794620000000000e-01 | 1.900000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 up | -4.359440000000000e-01 | -4.359440000000000e-01 | 2.180000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 dn | -3.794620000000000e-01 | -3.794620000000000e-01 | 1.900000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force | -4.923562870000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-13 | -4.923562870000000e-14 | PASS |