Input 39-adsic.02-polarized.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.640000000000000e-01 | 0.000000000000000e+00 | PASS |
| Total energy | -2.857631510000000e+00 | -2.857631510000000e+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 | -1.856008910000000e+00 | -1.856008910000000e+00 | 9.280000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.017626310000000e+00 | 2.017626310000000e+00 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -2.082080710000000e+00 | -2.082080710000000e+00 | 1.040000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.008813150000000e+00 | -1.008813150000000e+00 | 5.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -5.726384000000000e-02 | -5.726384000000000e-02 | 2.860000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.663518380000000e+00 | 2.663518380000000e+00 | 1.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -6.472699510000000e+00 | -6.472699510000000e+00 | 3.240000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1 - up] | -9.280030000000000e-01 | -9.280030000000000e-01 | 4.640000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2 - dn] | -9.575500000000001e-02 | -9.575500000000001e-02 | 4.790000000000000e-05 | 0.000000000000000e+00 | PASS |