Input 22-berry.02-cubic_Si.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Space group | 2.270000000000000e+02 | 2.270000000000000e+02 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 2.400000000000000e+01 | 2.400000000000000e+01 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Total energy | 2.272094410000000e+01 | 1.752689490000000e+01 | 8.140000000000001e+00 | 5.194049199999998e+00 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.347395772600000e+02 | -2.354480629000000e+02 | 2.610000000000000e+00 | 7.084856399999921e-01 | PASS |
| Hartree energy | 3.594608575000000e+01 | 3.596187412000000e+01 | 4.250000000000000e-02 | -1.578836999999567e-02 | PASS |
| Exchange energy | -1.258579973000000e+01 | -1.259799677000000e+01 | 1.690000000000000e-02 | 1.219704000000021e-02 | PASS |
| Correlation energy | -1.787412200000000e+00 | -1.787730620000000e+00 | 5.800000000000000e-04 | 3.184200000001525e-04 | PASS |
| Kinetic energy | 3.027576234000000e+01 | 3.033206710000000e+01 | 1.070000000000000e-01 | -5.630475999999973e-02 | PASS |
| External energy | -4.694176200000000e-01 | -4.752685400000000e-01 | 3.100000000000000e-01 | 5.850920000000037e-03 | PASS |
| Berry energy | 3.204155012800000e+02 | 3.159416556000000e+02 | 8.170000000000000e+00 | 4.473845680000011e+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 | -7.810744000000000e+00 | -7.832578000000000e+00 | 7.380000000000000e-02 | 2.183400000000013e-02 | PASS |
| Eigenvalue 8 | -7.450750000000000e+00 | -7.471210000000000e+00 | 7.750000000000000e-02 | 2.045999999999992e-02 | PASS |
| Eigenvalue 16 | -6.970928000000000e+00 | -6.987727000000000e+00 | 6.640000000000000e-02 | 1.679900000000067e-02 | PASS |