Input 14-carbon_dojo_psp8.01-gs.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_debug_autotools: [foss2023a-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 | -1.561443118200000e+02 | -1.561443118200000e+02 | 7.810000000000000e-08 | -2.842170943040401e-14 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.863318950000000e+01 | -3.863318950000000e+01 | 1.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.205215349100000e+02 | 1.205215349100000e+02 | 6.030000000000000e-08 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -5.368035347000000e+01 | -5.368035347000000e+01 | 2.680000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -4.739974037000000e+01 | -4.739974037000000e+01 | 2.370000000000000e-07 | -7.105427357601002e-15 | PASS |
| Correlation energy | -3.270200520000000e+00 | -3.270200520000000e+00 | 1.640000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 9.127826898000001e+01 | 9.127826897999999e+01 | 4.560000000000000e-07 | 1.421085471520200e-14 | PASS |
| External energy | -3.172741738700000e+02 | -3.172741738700000e+02 | 1.590000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1up] | -1.465031700000000e+01 | -1.465031700000000e+01 | 7.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | -1.170858600000000e+01 | -1.170858600000000e+01 | 5.850000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [1dn] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | -6.137143000000000e+00 | -6.137143000000000e+00 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [2up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2dn] | -3.481130000000000e+00 | -3.481130000000000e+00 | 1.740000000000000e-04 | 4.440892098500626e-16 | PASS |
| Occupation [2dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3up] | -6.137143000000000e+00 | -6.137143000000000e+00 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [3up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3dn] | -3.481130000000000e+00 | -3.481130000000000e+00 | 1.740000000000000e-04 | 4.440892098500626e-16 | PASS |
| Occupation [3dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4up] | -6.137143000000000e+00 | -6.137143000000000e+00 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [4up] | 6.666670000000000e-01 | 6.666670000000000e-01 | 3.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4dn] | -3.481130000000000e+00 | -3.481130000000000e+00 | 1.740000000000000e-04 | 4.440892098500626e-16 | PASS |
| Occupation [4dn] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |