Input 22-berry.02-cubic_Si.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run intel_omp_autotools: [intel2023a-serial]
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 | 2.013797863000000e+01 | 1.752689490000000e+01 | 8.140000000000001e+00 | 2.611083729999997e+00 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.345879711000000e+02 | -2.354480629000000e+02 | 8.410000000000000e+00 | 8.600917999999922e-01 | PASS |
| Hartree energy | 3.598413051000000e+01 | 3.596187412000000e+01 | 1.370000000000000e-01 | 2.225639000000257e-02 | PASS |
| Exchange energy | -1.259336828000000e+01 | -1.259799677000000e+01 | 2.050000000000000e-02 | 4.628489999999985e-03 | PASS |
| Correlation energy | -1.787544400000000e+00 | -1.787730620000000e+00 | 5.800000000000000e-04 | 1.862200000000147e-04 | PASS |
| Kinetic energy | 3.029449151000000e+01 | 3.033206710000000e+01 | 1.180000000000000e-01 | -3.757558999999944e-02 | PASS |
| External energy | -6.285135200000000e-01 | -4.752685400000000e-01 | 7.510000000000000e-01 | -1.532449800000000e-01 | PASS |
| Berry energy | 3.177160562200000e+02 | 3.159416556000000e+02 | 8.170000000000000e+00 | 1.774400619999994e+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 | 2.420000000000000e-01 | 2.428600000000003e-02 | PASS |
| Eigenvalue 8 | -7.445979000000000e+00 | -7.471210000000000e+00 | 2.510000000000000e-01 | 2.523099999999978e-02 | PASS |
| Eigenvalue 16 | -6.971589000000000e+00 | -6.987727000000000e+00 | 2.780000000000000e-01 | 1.613800000000065e-02 | PASS |