Input 16-platinum_psp8.01-gs.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run intel_mpi_autotools: [intel2023a-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 | -1.192541209500000e+02 | -1.192541254000000e+02 | 4.890000000000000e-06 | 4.449999991607001e-06 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.061439795000000e+01 | -2.061439917000000e+01 | 1.340000000000000e-06 | 1.219999997914556e-06 | PASS |
| Hartree energy | 1.021574616400000e+02 | 1.021574649900000e+02 | 3.690000000000000e-06 | -3.350000014279431e-06 | PASS |
| Int[n*v_xc] | -1.478418569000000e+01 | -1.478418618500000e+01 | 5.450000000000000e-07 | 4.950000018766332e-07 | PASS |
| Exchange energy | -1.014150117000000e+01 | -1.014150150000000e+01 | 5.070000000000000e-07 | 3.300000006589698e-07 | PASS |
| Correlation energy | -1.124945880000000e+00 | -1.124945880000000e+00 | 5.620000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.597180956000000e+01 | 3.597181190500000e+01 | 2.580000000000000e-06 | -2.345000005732345e-06 | PASS |
| External energy | -2.461169495100000e+02 | -2.461169548000000e+02 | 5.870000000000000e-06 | 5.289999990054639e-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] | 1.929406000000000e+00 | 1.929405000000000e+00 | 9.650000000000001e-06 | 1.000000000139778e-06 | PASS |
| Eigenvalue [7] | -1.455520000000000e-01 | -1.455490000000000e-01 | 7.280000000000000e-06 | -2.999999999975245e-06 | PASS |
| Occupation [7] | 1.864458000000000e+00 | 1.864458000000000e+00 | 9.320000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [8] | -1.455520000000000e-01 | -1.455490000000000e-01 | 7.280000000000000e-06 | -2.999999999975245e-06 | PASS |
| Occupation [8] | 1.864457000000000e+00 | 1.864458000000000e+00 | 9.320000000000001e-06 | -9.999999999177334e-07 | PASS |
| Eigenvalue [9] | -1.455520000000000e-01 | -1.455490000000000e-01 | 7.280000000000000e-06 | -2.999999999975245e-06 | PASS |
| Occupation [9] | 1.864457000000000e+00 | 1.864457000000000e+00 | 9.320000000000001e-06 | 2.220446049250313e-16 | PASS |
| Eigenvalue [10] | -1.323360000000000e-01 | -1.323360000000000e-01 | 6.620000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [10] | 5.478160000000000e-01 | 5.478170000000000e-01 | 2.740000000000000e-05 | -1.000000000028756e-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 |