Input 22-berry.02-cubic_Si.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_min_autotools: [foss2022a-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 | 2.013797746000000e+01 | 1.752689490000000e+01 | 8.140000000000001e+00 | 2.611082559999996e+00 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.345879717600000e+02 | -2.354480629000000e+02 | 2.610000000000000e+00 | 8.600911400000086e-01 | PASS |
| Hartree energy | 3.598413326000000e+01 | 3.596187412000000e+01 | 4.250000000000000e-02 | 2.225914000000273e-02 | PASS |
| Exchange energy | -1.259336863000000e+01 | -1.259799677000000e+01 | 1.690000000000000e-02 | 4.628139999999448e-03 | PASS |
| Correlation energy | -1.787544410000000e+00 | -1.787730620000000e+00 | 5.800000000000000e-04 | 1.862100000000755e-04 | PASS |
| Kinetic energy | 3.029449336000000e+01 | 3.033206710000000e+01 | 1.070000000000000e-01 | -3.757373999999913e-02 | PASS |
| External energy | -6.285180600000000e-01 | -4.752685400000000e-01 | 3.100000000000000e-01 | -1.532495200000000e-01 | PASS |
| Berry energy | 3.177160583400000e+02 | 3.159416556000000e+02 | 8.170000000000000e+00 | 1.774402740000028e+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 | -7.808292000000000e+00 | -7.832578000000000e+00 | 7.380000000000000e-02 | 2.428600000000003e-02 | PASS |
| Eigenvalue 8 | -7.445979000000000e+00 | -7.471210000000000e+00 | 7.750000000000000e-02 | 2.523099999999978e-02 | PASS |
| Eigenvalue 16 | -6.971589000000000e+00 | -6.987727000000000e+00 | 6.640000000000000e-02 | 1.613800000000065e-02 | PASS |