Input 26-Na.01-gs.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 9.000000000000000e+00 | 9.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 9.000000000000000e+00 | 9.000000000000000e+00 | 1.000000000000000e-01 | 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 | -2.419986600000000e-01 | -2.419986600000000e-01 | 1.210000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.750122200000000e-01 | -1.750122200000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.033703600000000e-01 | -1.033703600000000e-01 | 5.170000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.776600000000000e-04 | 5.776600000000000e-04 | 2.890000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -9.467187000000001e-02 | -9.467187000000001e-02 | 4.730000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -2.884025000000000e-02 | -2.886214000000000e-02 | 1.000000000000000e-04 | 2.189000000000010e-05 | PASS |
| Kinetic energy | 3.583232000000000e-02 | 3.583232000000000e-02 | 1.790000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | 2.011570000000000e-02 | 2.011570000000000e-02 | 1.010000000000000e-06 | 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 | -1.303870000000000e-01 | -1.303180000000000e-01 | 1.000000000000000e-04 | -6.900000000001349e-05 | PASS |
| k-point 2 (x) | 3.333330000000000e-01 | 3.333330000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 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 | -9.565100000000000e-02 | -9.558800000000001e-02 | 1.000000000000000e-04 | -6.299999999999362e-05 | PASS |
| k-point 3 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 3 (y) | 3.333330000000000e-01 | 3.333330000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 3 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.565100000000000e-02 | -9.558800000000001e-02 | 1.000000000000000e-04 | -6.299999999999362e-05 | PASS |