Input 22-berry.01-cubic_Si_gs.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 2.270000000000000e+02 | 2.270000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 2.400000000000000e+01 | 2.400000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.131293427000000e+01 | -3.131293423000000e+01 | 4.400000000000000e-08 | -3.999999975690116e-08 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.578855800000000e-01 | -3.578855600000000e-01 | 1.790000000000000e-07 | -1.999999998947288e-08 | PASS |
| Hartree energy | 2.491436680000000e+00 | 2.491436670000000e+00 | 1.250000000000000e-07 | 9.999999939225290e-09 | PASS |
| Exchange energy | -8.250642400000000e+00 | -8.250642395000000e+00 | 5.500000000000000e-09 | -5.000000413701855e-09 | PASS |
| Correlation energy | -1.508385250000000e+00 | -1.508385240000000e+00 | 7.540000000000000e-08 | -9.999999939225290e-09 | PASS |
| Kinetic energy | 1.298898493000000e+01 | 1.298898491000000e+01 | 6.490000000000001e-08 | 1.999999987845058e-08 | PASS |
| External energy | -5.603125280000000e+00 | -5.603125250000000e+00 | 2.800000000000000e-07 | -3.000000070585429e-08 | PASS |