Input 40-evo.01-par_domains.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.650675800000000e-01 | -1.650675800000000e-01 | 8.250000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.254498000000000e-02 | -6.254498000000000e-02 | 3.130000000000000e-15 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.489658300000000e-01 | 1.489658300000000e-01 | 7.450000000000000e-08 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.937193200000000e-01 | -1.937192300000000e-01 | 9.690000000000000e-08 | -9.000000000813912e-08 | PASS |
| Exchange energy | -1.309139100000000e-01 | -1.309138500000000e-01 | 6.550000000000000e-08 | -5.999999999617422e-08 | PASS |
| Correlation energy | -1.636217000000000e-02 | -1.636217000000000e-02 | 1.640000000000000e-16 | 3.469446951953614e-18 | PASS |
| Kinetic energy | 1.590444800000000e-01 | 1.590444800000000e-01 | 7.950000000000000e-09 | 0.000000000000000e+00 | PASS |
| External energy | -3.258017600000000e-01 | -3.258017600000000e-01 | 1.630000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -6.254500000000000e-02 | -6.254400000000000e-02 | 3.130000000000000e-05 | -1.000000000001000e-06 | PASS |