Input 13-primitive.03-bcc_iron.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 8.379999999999999e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -1.258758971700000e+02 | -1.258758971700000e+02 | 6.290000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -7.831680646000000e+01 | -7.831680646000000e+01 | 3.920000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.504710099000000e+01 | -1.504710099000000e+01 | 7.520000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 3.271987926000000e+01 | 3.271987926000000e+01 | 1.640000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.642299800000000e+01 | -1.642299800000000e+01 | 8.209999999999999e-06 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.371515580000000e+00 | -1.371515580000000e+00 | 6.860000000000001e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 6.005950258000000e+01 | 6.005950258000000e+01 | 3.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.225439590400000e+02 | -1.225439590400000e+02 | 6.130000000000000e-08 | 0.000000000000000e+00 | PASS |
| k-point 2 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 5.000000000000000e-01 | 5.000000000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.859365000000000e+00 | -2.859365000000000e+00 | 1.430000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -1.671617000000000e+00 | -1.671617000000000e+00 | 8.360000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -1.659669000000000e+00 | -1.659669000000000e+00 | 8.300000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -1.014700000000000e-02 | -1.014700000000000e-02 | 5.070000000000000e-06 | 1.734723475976807e-18 | PASS |