Input 07-sic.02-scdm.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 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.092811890000000e+01 | -2.092809110000000e+01 | 4.390000000000000e-05 | -2.780000000157656e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491547430000000e+00 | -5.491537399999999e+00 | 1.870000000000000e-05 | -1.003000000032728e-05 | PASS |
| Hartree energy | 1.818234223000000e+01 | 1.818233000000000e+01 | 9.090000000000000e-05 | 1.222999999939134e-05 | PASS |
| Int[n*v_xc] | -6.191486660000000e+00 | -6.191502320000000e+00 | 1.780000000000000e-05 | 1.565999999986190e-05 | PASS |
| Exchange energy | -3.445715900000000e+00 | -3.445722830000000e+00 | 9.010000000000000e-06 | 6.929999999627512e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925535190000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | 9.024999999951433e-05 | PASS |
| External energy | -4.359028320000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | -1.368300000024192e-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 |