Input 22-berry.02-cubic_Si.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_mpi_omp_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 | 2.013793020000000e+01 | 1.752689490000000e+01 | 8.140000000000001e+00 | 2.611035299999998e+00 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.345880186600000e+02 | -2.354480629000000e+02 | 2.610000000000000e+00 | 8.600442400000077e-01 | PASS |
| Hartree energy | 3.598413226000000e+01 | 3.596187412000000e+01 | 4.250000000000000e-02 | 2.225814000000526e-02 | PASS |
| Exchange energy | -1.259336848000000e+01 | -1.259799677000000e+01 | 1.690000000000000e-02 | 4.628289999999424e-03 | PASS |
| Correlation energy | -1.787544410000000e+00 | -1.787730620000000e+00 | 5.800000000000000e-04 | 1.862100000000755e-04 | PASS |
| Kinetic energy | 3.029449375000000e+01 | 3.033206710000000e+01 | 1.070000000000000e-01 | -3.757334999999884e-02 | PASS |
| External energy | -6.285169700000000e-01 | -4.752685400000000e-01 | 3.100000000000000e-01 | -1.532484299999999e-01 | PASS |
| Berry energy | 3.177160570200000e+02 | 3.159416556000000e+02 | 8.170000000000000e+00 | 1.774401420000004e+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 | -7.808294000000000e+00 | -7.832578000000000e+00 | 7.380000000000000e-02 | 2.428399999999975e-02 | PASS |
| Eigenvalue 8 | -7.445981000000000e+00 | -7.471210000000000e+00 | 7.750000000000000e-02 | 2.522900000000039e-02 | PASS |
| Eigenvalue 16 | -6.971590000000000e+00 | -6.987727000000000e+00 | 6.640000000000000e-02 | 1.613700000000051e-02 | PASS |