Input 07-symmetrization_lda.01-spg2_sym.inp
Commits >
Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Space group | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| S1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| S2 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -7.808382830000000e+00 | -7.808382830000000e+00 | 3.900000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -6.545369560000000e+00 | -6.545369559999999e+00 | 3.270000000000000e-07 | -8.881784197001252e-16 | PASS |
| Eigenvalues sum | -1.007980660000000e+00 | -1.007980660000000e+00 | 5.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 9.055317100000000e-01 | 9.055317100000000e-01 | 4.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.792407440000000e+00 | -1.792407440000000e+00 | 8.959999999999999e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.532439100000000e-01 | -3.532439100000000e-01 | 1.770000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.571863220000000e+00 | 2.571863220000000e+00 | 1.290000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -2.594756790000000e+00 | -2.594756790000000e+00 | 1.300000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | -8.903416169999999e-03 | -8.903416165000001e-03 | 5.500000000000000e-12 | -4.999998678978379e-12 | PASS |
| Force 1 (y) | -5.646164720000000e-03 | -5.646164720000000e-03 | 2.820000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 1 (z) | -7.468828790000000e-03 | -7.468828800000001e-03 | 3.730000000000000e-10 | 1.000000082740371e-11 | PASS |
| Force 2 (x) | 8.903416169999999e-03 | 8.903416165000001e-03 | 5.500000000000000e-12 | 4.999998678978379e-12 | PASS |
| Force 2 (y) | 5.646164720000000e-03 | 5.646164720000000e-03 | 2.820000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | 7.468828790000000e-03 | 7.468828800000001e-03 | 3.730000000000000e-10 | -1.000000082740371e-11 | PASS |
| Partial charge 1 | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Density value 1 | 3.664425069359660e-02 | 3.664425069592220e-02 | 5.310000000000000e-12 | -2.325598047470123e-12 | PASS |
| Density value 2 | 3.664425069359660e-02 | 3.664425069592220e-02 | 5.310000000000000e-12 | -2.325598047470123e-12 | PASS |
| Bader value 1 | -4.649300901306750e-03 | -4.649300905188771e-03 | 8.989999999999999e-12 | 3.882020573053868e-12 | PASS |
| Bader value 2 | -4.649300901306940e-03 | -4.649300905173080e-03 | 8.979999999999999e-12 | 3.866140046993038e-12 | PASS |
| Eigenvalue [ k=1, n=1 ] | -3.259710000000000e-01 | -3.259710000000000e-01 | 1.630000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=2 ] | -8.623400000000001e-02 | -8.623400000000001e-02 | 4.310000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=3 ] | -1.338200000000000e-02 | -1.338200000000000e-02 | 6.690000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=4 ] | 3.052100000000000e-02 | 3.052100000000000e-02 | 1.530000000000000e-06 | 0.000000000000000e+00 | PASS |