Input 39-adsic.01-unpolarized.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cuda_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 | -2.857631580000000e+00 | -2.857631580000000e+00 | 1.430000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.856008920000000e+00 | -1.856008920000000e+00 | 9.280000000000000e-08 | -2.220446049250313e-16 | PASS |
| Hartree energy | 2.017626430000000e+00 | 2.017626430000000e+00 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -2.082080830000000e+00 | -2.082080830000000e+00 | 1.040000000000000e-07 | -4.440892098500626e-16 | PASS |
| Exchange energy | -1.008813210000000e+00 | -1.008813210000000e+00 | 5.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -5.726385000000000e-02 | -5.726385000000001e-02 | 2.860000000000000e-15 | 6.938893903907228e-18 | PASS |
| Kinetic energy | 2.663518600000000e+00 | 2.663518600000000e+00 | 1.330000000000000e-06 | 4.440892098500626e-16 | PASS |
| External energy | -6.472699800000000e+00 | -6.472699800000000e+00 | 3.240000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -9.280040000000001e-01 | -9.280040000000001e-01 | 4.640000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2] | -9.575500000000001e-02 | -5.177800000000000e-01 | 4.640000000000000e-01 | 4.220250000000000e-01 | PASS |