Input 07-sic.02-scdm.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2023a-mpi, foss-min-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 | -2.092811412000000e+01 | -2.092809110000000e+01 | 4.390000000000000e-05 | -2.302000000042881e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491545070000000e+00 | -5.491537399999999e+00 | 1.870000000000000e-05 | -7.670000000459254e-06 | PASS |
| Hartree energy | 1.818233952000000e+01 | 1.818233000000000e+01 | 9.090000000000000e-05 | 9.519999998985895e-06 | PASS |
| Int[n*v_xc] | -6.191485850000000e+00 | -6.191502320000000e+00 | 1.780000000000000e-05 | 1.646999999938004e-05 | PASS |
| Exchange energy | -3.445715390000000e+00 | -3.445722830000000e+00 | 9.010000000000000e-06 | 7.439999999636626e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925532990000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | 8.804999999956209e-05 | PASS |
| External energy | -4.359027881000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | -1.324400000015657e-04 | PASS |
| Eigenvalue 1 | -1.070271000000000e+00 | -1.070268000000000e+00 | 5.500000000000000e-06 | -2.999999999975245e-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 |