Input 07-sic.02-scdm.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run foss-parallel-debug: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.092812203000000e+01 | -2.092809110000000e+01 | 4.390000000000000e-05 | -3.093000000120583e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491548740000000e+00 | -5.491537399999999e+00 | 1.870000000000000e-05 | -1.134000000035940e-05 | PASS |
| Hartree energy | 1.818234458000000e+01 | 1.818233000000000e+01 | 9.090000000000000e-05 | 1.457999999843196e-05 | PASS |
| Int[n*v_xc] | -6.191487660000000e+00 | -6.191502320000000e+00 | 1.780000000000000e-05 | 1.465999999972212e-05 | PASS |
| Exchange energy | -3.445716370000000e+00 | -3.445722830000000e+00 | 9.010000000000000e-06 | 6.459999999819388e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925537180000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | 9.223999999985466e-05 | PASS |
| External energy | -4.359028705000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | -1.406800000012254e-04 | PASS |
| Eigenvalue 1 | -1.070272000000000e+00 | -1.070268000000000e+00 | 5.500000000000000e-06 | -3.999999999892978e-06 | PASS |
| Eigenvalue 2 | -5.607150000000000e-01 | -5.607150000000000e-01 | 2.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -5.603170000000000e-01 | -5.603170000000000e-01 | 2.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -5.544700000000000e-01 | -5.544700000000000e-01 | 2.770000000000000e-04 | 0.000000000000000e+00 | PASS |