Input 22-berry.02-cubic_Si.inp
Commits >
Commit f22bb0bcca4b53614d336c5e83de089ff68b1baa >
Run foss-cmake-zen4: [foss2023a-serial, ci-foss-min]
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 | 2.001618871000000e+01 | 1.752689490000000e+01 | 8.140000000000001e+00 | 2.489293809999999e+00 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.351912244100000e+02 | -2.354480629000000e+02 | 8.410000000000000e+00 | 2.568384900000069e-01 | PASS |
| Hartree energy | 3.596195037000000e+01 | 3.596187412000000e+01 | 1.370000000000000e-01 | 7.624999999933380e-05 | PASS |
| Exchange energy | -1.260203483000000e+01 | -1.259799677000000e+01 | 2.050000000000000e-02 | -4.038059999999177e-03 | PASS |
| Correlation energy | -1.787885520000000e+00 | -1.787730620000000e+00 | 5.800000000000000e-04 | -1.548999999998468e-04 | PASS |
| Kinetic energy | 3.036292708000000e+01 | 3.033206710000000e+01 | 1.180000000000000e-01 | 3.085997999999890e-02 | PASS |
| External energy | -4.875501400000000e-01 | -4.752685400000000e-01 | 7.510000000000000e-01 | -1.228160000000000e-02 | PASS |
| Berry energy | 3.181728820200000e+02 | 3.159416556000000e+02 | 8.170000000000000e+00 | 2.231226419999985e+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 | -7.824025000000000e+00 | -7.832578000000000e+00 | 2.420000000000000e-01 | 8.553000000000033e-03 | PASS |
| Eigenvalue 8 | -7.463175000000000e+00 | -7.471210000000000e+00 | 2.510000000000000e-01 | 8.035000000000458e-03 | PASS |
| Eigenvalue 16 | -6.978926000000000e+00 | -6.987727000000000e+00 | 2.780000000000000e-01 | 8.801000000000059e-03 | PASS |