Input 18-TiO2.02-gs_kerker.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 5.830000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 5.830000000000000e-06 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 6.000000000000000e+00 | 6.000000000000000e+00 | 5.830000000000000e-06 | 0.000000000000000e+00 | PASS |
| Space group | 1.360000000000000e+02 | 1.360000000000000e+02 | 5.830000000000000e-06 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 8.000000000000000e+00 | 8.000000000000000e+00 | 5.830000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -1.840216667300000e+02 | -1.840216667800000e+02 | 1.100000000000000e-07 | 5.000001124244591e-08 | PASS |
| Ion-ion energy | -1.187135925100000e+02 | -1.187135925100000e+02 | 1.190000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.796739895000000e+01 | -2.796739896000000e+01 | 1.760000000000000e-07 | 1.000000082740371e-08 | PASS |
| Hartree energy | 4.172762505000000e+01 | 4.172762507000000e+01 | 2.090000000000000e-07 | -2.000000165480742e-08 | PASS |
| Exchange energy | -3.132403022000000e+01 | -3.132403024000000e+01 | 1.570000000000000e-07 | 1.999999810209374e-08 | PASS |
| Correlation energy | -2.266897770000000e+00 | -2.266897770000000e+00 | 1.130000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 8.655732737000000e+01 | 8.655732751000001e+01 | 4.330000000000000e-07 | -1.400000115836519e-07 | PASS |
| External energy | -1.600020994100000e+02 | -1.600000000000000e+02 | 8.000000000000000e+01 | -2.099409999999580e-03 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 7.700000000000001e-06 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 7.700000000000001e-06 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 7.700000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.003791000000000e+00 | -2.003791000000000e+00 | 1.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -1.994046000000000e+00 | -1.994046000000000e+00 | 9.969999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -1.213804000000000e+00 | -1.213804000000000e+00 | 6.070000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -1.208434000000000e+00 | -1.208434000000000e+00 | 6.040000000000000e-06 | 0.000000000000000e+00 | PASS |
| Direct gap | 5.240000000000000e-02 | 5.240000000000000e-02 | 5.060000000000000e-17 | 0.000000000000000e+00 | PASS |
| Indirect gap | 2.040000000000000e-02 | 2.040000000000000e-02 | 1.020000000000000e-03 | 0.000000000000000e+00 | PASS |