Input 28-mgga_kli.01-Si_scan.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 7.290000000000000e+02 | 7.290000000000000e+02 | 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 |
| Total energy | -7.948215350000000e+00 | -7.948215400000000e+00 | 3.970000000000000e-07 | 4.999999969612645e-08 | PASS |
| Ion-ion energy | -7.817934600000000e+00 | -7.817934720000000e+00 | 3.910000000000000e-07 | 1.200000001588819e-07 | PASS |
| Eigenvalues sum | -5.814791800000000e-01 | -5.814792300000000e-01 | 2.910000000000000e-07 | 5.000000002919336e-08 | PASS |
| Hartree energy | 5.621437400000000e-01 | 5.621437400000000e-01 | 2.810000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.150093370000000e+00 | -2.150093360000000e+00 | 1.080000000000000e-07 | -9.999999939225290e-09 | PASS |
| Correlation energy | -2.676944100000000e-01 | -2.676944100000000e-01 | 1.340000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.054638130000000e+00 | 3.054638130000000e+00 | 1.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.329723900000000e+00 | -1.329723900000000e+00 | 6.650000000000001e-08 | -2.220446049250313e-16 | 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 | -3.246820000000000e-01 | -3.246820000000000e-01 | 1.620000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | 1.082130000000000e-01 | 1.082130000000000e-01 | 5.410000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | 1.120220000000000e-01 | 1.120220000000000e-01 | 5.600000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | 2.093090000000000e-01 | 2.093090000000000e-01 | 1.050000000000000e-05 | 0.000000000000000e+00 | PASS |