Input 07-sic.02-scdm.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | -2.092806178000000e+01 | -2.092809110000000e+01 | 4.390000000000000e-05 | 2.931999999944424e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491528680000000e+00 | -5.491537399999999e+00 | 1.870000000000000e-05 | 8.719999999406980e-06 | PASS |
| Hartree energy | 1.818232148000000e+01 | 1.818233000000000e+01 | 9.090000000000000e-05 | -8.520000001510653e-06 | PASS |
| Int[n*v_xc] | -6.191518850000000e+00 | -6.191501380000000e+00 | 1.920000000000000e-05 | -1.746999999951981e-05 | PASS |
| Exchange energy | -3.445730460000000e+00 | -3.445722830000000e+00 | 9.010000000000000e-06 | -7.630000000258264e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925351820000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | -9.311999999983556e-05 | PASS |
| External energy | -4.359000381000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | 1.425600000004579e-04 | PASS |
| Eigenvalue 1 | -1.070264000000000e+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 | -5.544690000000000e-01 | -5.544700000000000e-01 | 2.770000000000000e-04 | 1.000000000028756e-06 | PASS |