Input 07-sic.02-scdm.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
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 | -2.092812309000000e+01 | -2.092809110000000e+01 | 4.390000000000000e-05 | -3.199000000009278e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491550410000000e+00 | -5.491537399999999e+00 | 1.870000000000000e-05 | -1.301000000086816e-05 | PASS |
| Hartree energy | 1.818234371000000e+01 | 1.818233000000000e+01 | 9.090000000000000e-05 | 1.371000000105482e-05 | PASS |
| Int[n*v_xc] | -6.191487190000000e+00 | -6.191501380000000e+00 | 1.920000000000000e-05 | 1.418999999991399e-05 | PASS |
| Exchange energy | -3.445716160000000e+00 | -3.445722830000000e+00 | 9.010000000000000e-06 | 6.669999999875387e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925536370000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | 9.142999999944834e-05 | PASS |
| External energy | -4.359028558000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | -1.392100000003893e-04 | PASS |
| Eigenvalue 1 | -1.070272000000000e+00 | -1.070268000000000e+00 | 5.500000000000000e-06 | -3.999999999892978e-06 | PASS |
| Eigenvalue 2 | -5.607160000000000e-01 | -5.607150000000000e-01 | 2.800000000000000e-05 | -1.000000000028756e-06 | 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 |