Input 27-Ar.01-gs.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 2.210000000000000e+02 | 2.210000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 4.800000000000000e+01 | 4.800000000000000e+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 | -2.384521606000000e+01 | -2.384521606000000e+01 | 1.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -8.465626719999999e+00 | -8.465626719999999e+00 | 4.230000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.105399950000000e+00 | -4.105399950000000e+00 | 2.050000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.252936173000000e+01 | 1.252936173000000e+01 | 6.260000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -3.592369080000000e+00 | -3.592369080000000e+00 | 1.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.525359200000000e-01 | -4.525359200000000e-01 | 2.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.819652461000000e+01 | 1.819652461000000e+01 | 9.099999999999999e-08 | 0.000000000000000e+00 | PASS |
| External energy | -4.206057068000000e+01 | -4.206057068000000e+01 | 2.100000000000000e-07 | 0.000000000000000e+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 | -1.157489000000000e+00 | -1.157489000000000e+00 | 5.790000000000000e-06 | 0.000000000000000e+00 | PASS |
| k-point 2 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 5.000000000000000e-01 | 5.000000000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.157488000000000e+00 | -1.157488000000000e+00 | 5.790000000000000e-06 | 0.000000000000000e+00 | PASS |
| k-point 3 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 3 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 3 (z) | 5.000000000000000e-01 | 5.000000000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.157488000000000e+00 | -1.157488000000000e+00 | 5.790000000000000e-06 | 0.000000000000000e+00 | PASS |