Input 11-isotopes.02-tritium.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
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-01 | 0.000000000000000e+00 | PASS |
| Total energy | -4.573541600000000e-01 | -4.573555200000000e-01 | 1.500000000000000e-06 | 1.360000000005801e-06 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.326367700000000e-01 | -2.326380600000000e-01 | 1.420000000000000e-06 | 1.290000000014890e-06 | PASS |
| Hartree energy | 2.953953700000000e-01 | 2.953958500000000e-01 | 5.280000000000000e-07 | -4.800000000249049e-07 | PASS |
| Int[n*v_xc] | -3.258836900000000e-01 | -3.258820000000000e-01 | 1.630000000000000e-05 | -1.689999999998637e-06 | PASS |
| Exchange energy | -2.406025700000000e-01 | -2.406044000000000e-01 | 2.000000000000000e-06 | 1.830000000008214e-06 | PASS |
| Correlation energy | -1.460314000000000e-02 | -1.460305000000000e-02 | 9.900000000000000e-08 | -8.999999999946551e-08 | PASS |
| Kinetic energy | 4.515484600000000e-01 | 4.515570000000000e-01 | 2.260000000000000e-05 | -8.540000000001324e-06 | PASS |
| External energy | -9.490866600000000e-01 | -9.490956200000000e-01 | 9.860000000000000e-06 | 8.960000000057811e-06 | PASS |
| Eigenvalue 1 | -2.326370000000000e-01 | -2.326360000000000e-01 | 1.160000000000000e-05 | -1.000000000001000e-06 | PASS |
| mass | 5.497920000000000e+03 | 5.497920000000000e+03 | 2.750000000000000e-01 | 0.000000000000000e+00 | PASS |
| z | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| z valence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| l max | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| l loc | -1.000000000000000e+00 | -1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| kbc | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| rcmax | 1.570000000000000e+00 | 1.570000000000000e+00 | 7.850000000000000e-02 | 0.000000000000000e+00 | PASS |
| potential r 2 | 1.000000000000000e-02 | 1.000000000000000e-02 | 5.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| potential value 2 | -2.737219380000000e+00 | -2.737219380000000e+00 | 1.370000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 50 | 4.900000000000000e-01 | 4.900000000000000e-01 | 2.450000000000000e-01 | 0.000000000000000e+00 | PASS |
| potential value 50 | -9.545813750000000e-01 | -9.545813750000000e-01 | 4.770000000000000e-08 | 0.000000000000000e+00 | PASS |
| potential r 100 | 9.900000000000000e-01 | 9.900000000000000e-01 | 4.950000000000000e-01 | 0.000000000000000e+00 | PASS |
| potential value 100 | -1.153312750000000e-01 | -1.153312750000000e-01 | 5.770000000000000e-09 | 0.000000000000000e+00 | PASS |
| potential r 200 | 1.990000000000000e+00 | 1.990000000000000e+00 | 9.950000000000001e-02 | 0.000000000000000e+00 | PASS |
| potential value 200 | -1.522462430000000e-03 | -1.522462430000000e-03 | 7.610000000000000e-11 | 0.000000000000000e+00 | PASS |
| potential r 300 | 2.990000000000000e+00 | 2.990000000000000e+00 | 1.490000000000000e-01 | 0.000000000000000e+00 | PASS |
| potential value 300 | 1.579092590000000e-05 | 1.579092590000000e-05 | 7.900000000000000e-13 | 0.000000000000000e+00 | PASS |
| projector r 2 | 1.000000000000000e-02 | 1.000000000000000e-02 | 5.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| projector value 2 | -2.952988610000000e+00 | -2.952988610000000e+00 | 1.480000000000000e-14 | 0.000000000000000e+00 | PASS |
| projector value 2 | -1.027671770000000e+01 | -1.027671770000000e+01 | 5.140000000000000e-07 | 0.000000000000000e+00 | PASS |
| projector r 50 | 4.900000000000000e-01 | 4.900000000000000e-01 | 2.450000000000000e-01 | 0.000000000000000e+00 | PASS |
| projector value 50 | 2.344489380000000e-01 | 2.344489380000000e-01 | 1.170000000000000e-08 | 0.000000000000000e+00 | PASS |
| projector value 50 | -2.077307220000000e+00 | -2.077307220000000e+00 | 1.040000000000000e-14 | 0.000000000000000e+00 | PASS |
| projector r 100 | 9.900000000000000e-01 | 9.900000000000000e-01 | 4.950000000000000e-01 | 0.000000000000000e+00 | PASS |
| projector value 100 | -3.552949670000000e-02 | -3.552949670000000e-02 | 1.780000000000000e-09 | 0.000000000000000e+00 | PASS |
| projector value 100 | 1.383008550000000e-01 | 1.383008550000000e-01 | 6.920000000000000e-09 | 0.000000000000000e+00 | PASS |
| projector r 200 | 1.990000000000000e+00 | 1.990000000000000e+00 | 9.950000000000001e-02 | 0.000000000000000e+00 | PASS |
| projector value 200 | -9.451944520000000e-06 | -9.451944520000000e-06 | 4.730000000000000e-13 | 0.000000000000000e+00 | PASS |
| projector value 200 | -6.668730130000000e-07 | -6.668730130000000e-07 | 3.330000000000000e-14 | 0.000000000000000e+00 | PASS |