Input 09-basis_from_states.01-lda.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 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.928480196000000e+01 | -3.928480196000000e+01 | 1.960000000000000e-07 | -7.105427357601002e-15 | PASS |
| Ion-ion energy | -2.249518607000000e+01 | -2.249518607000000e+01 | 1.120000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.585819240000000e+00 | -6.585819240000000e+00 | 3.290000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.212923650000000e+01 | 1.212923650000000e+01 | 6.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -5.568192890000000e+00 | -5.568192890000000e+00 | 2.780000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -5.664848400000000e-01 | -5.664848400000000e-01 | 2.830000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.663318076000000e+01 | 3.663318076000000e+01 | 1.830000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -5.941735626000000e+01 | -5.941735626000000e+01 | 2.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.107054000000000e+00 | -1.107054000000000e+00 | 5.540000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -1.107054000000000e+00 | -1.107054000000000e+00 | 5.540000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -2.702620000000000e-01 | -2.702620000000000e-01 | 1.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | 5.970259999999999e-01 | 5.970259999999999e-01 | 2.990000000000000e-14 | 0.000000000000000e+00 | PASS |