Input 39-adsic.02-polarized.inp
Commits >
Commit 0a318c45e56ef63f4af9f74d1cdee1be197bc18e >
Run foss_cuda_mpi_omp_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 | -3.870678460000000e+00 | -3.870678460000000e+00 | 3.870000000000000e-14 | -4.440892098500626e-16 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.470677290000000e+00 | -2.470677290000000e+00 | 1.240000000000000e-07 | 4.440892098500626e-16 | PASS |
| Hartree energy | 2.815255560000000e+00 | 2.815255560000000e+00 | 1.410000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -2.887010620000000e+00 | -2.887010620000000e+00 | 1.440000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.407627780000000e+00 | -1.407627780000000e+00 | 7.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -6.412843999999999e-02 | -6.412843999999999e-02 | 3.210000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.650956280000000e+00 | 5.650956280000000e+00 | 2.830000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.086513398000000e+01 | -1.086513398000000e+01 | 5.430000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1 - up] | -1.235339000000000e+00 | -1.235339000000000e+00 | 6.180000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2 - dn] | -1.382370000000000e-01 | -1.382370000000000e-01 | 6.910000000000000e-06 | 0.000000000000000e+00 | PASS |