Input 16-platinum_psp8.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.192541298400000e+02 | -1.192541254000000e+02 | 4.890000000000000e-06 | -4.440000012095879e-06 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.061440038000000e+01 | -2.061439917000000e+01 | 1.340000000000000e-06 | -1.210000000639866e-06 | PASS |
| Hartree energy | 1.021574683400000e+02 | 1.021574649900000e+02 | 3.690000000000000e-06 | 3.349999985857721e-06 | PASS |
| Int[n*v_xc] | -1.478418668000000e+01 | -1.478418618500000e+01 | 5.450000000000000e-07 | -4.949999983239195e-07 | PASS |
| Exchange energy | -1.014150189000000e+01 | -1.014150150000000e+01 | 5.070000000000000e-07 | -3.900000002943216e-07 | PASS |
| Correlation energy | -1.124945910000000e+00 | -1.124945880000000e+00 | 5.620000000000000e-08 | -3.000000003972048e-08 | PASS |
| Kinetic energy | 3.597181425000000e+01 | 3.597181190500000e+01 | 2.580000000000000e-06 | 2.344999998626918e-06 | PASS |
| External energy | -2.461169601700000e+02 | -2.461169548000000e+02 | 5.870000000000000e-06 | -5.369999996673869e-06 | PASS |
| Eigenvalue [1] | -3.623846000000000e+00 | -3.623846000000000e+00 | 1.810000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [1] | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2] | -1.984782000000000e+00 | -1.984782000000000e+00 | 9.920000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [2] | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3] | -1.984782000000000e+00 | -1.984782000000000e+00 | 9.920000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [3] | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4] | -1.984782000000000e+00 | -1.984782000000000e+00 | 9.920000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [4] | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [5] | -1.480750000000000e-01 | -1.480750000000000e-01 | 7.400000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [5] | 1.929406000000000e+00 | 1.952869000000000e+00 | 1.000000000000000e-01 | -2.346300000000001e-02 | PASS |
| Eigenvalue [6] | -1.480750000000000e-01 | -1.480750000000000e-01 | 7.400000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [6] | 1.929405000000000e+00 | 1.929405000000000e+00 | 9.650000000000001e-06 | 2.220446049250313e-16 | PASS |
| Eigenvalue [7] | -1.455520000000000e-01 | -1.455490000000000e-01 | 7.280000000000000e-06 | -2.999999999975245e-06 | PASS |
| Occupation [7] | 1.864459000000000e+00 | 1.864458000000000e+00 | 9.320000000000001e-06 | 1.000000000139778e-06 | PASS |
| Eigenvalue [8] | -1.455520000000000e-01 | -1.455490000000000e-01 | 7.280000000000000e-06 | -2.999999999975245e-06 | PASS |
| Occupation [8] | 1.864458000000000e+00 | 1.864458000000000e+00 | 9.320000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [9] | -1.455520000000000e-01 | -1.455490000000000e-01 | 7.280000000000000e-06 | -2.999999999975245e-06 | PASS |
| Occupation [9] | 1.864458000000000e+00 | 1.864457000000000e+00 | 9.320000000000001e-06 | 1.000000000139778e-06 | PASS |
| Eigenvalue [10] | -1.323360000000000e-01 | -1.323360000000000e-01 | 6.620000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [10] | 5.478150000000001e-01 | 5.478170000000000e-01 | 2.740000000000000e-05 | -1.999999999946489e-06 | PASS |
| Eigenvalue [11] | 1.318840000000000e-01 | 1.318840000000000e-01 | 6.590000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [11] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [12] | 1.318840000000000e-01 | 1.318840000000000e-01 | 6.590000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [12] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [13] | 1.318840000000000e-01 | 1.318840000000000e-01 | 6.590000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [13] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |