Input 18-TiO2.01-gs.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 6.000000000000000e+00 | 6.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 1.360000000000000e+02 | 1.360000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.848031273100000e+02 | -1.848031280000000e+02 | 1.210000000000000e-06 | 6.900000073528645e-07 | PASS |
| Ion-ion energy | -1.187135925100000e+02 | -1.187135925100000e+02 | 5.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.792210069000000e+01 | -2.792210084000000e+01 | 2.860000000000000e-07 | 1.500000017529146e-07 | PASS |
| Hartree energy | 4.244778709000000e+01 | 4.244778760000000e+01 | 9.680000000000001e-07 | -5.099999995650251e-07 | PASS |
| Exchange energy | -3.164526579000000e+01 | -3.164526574000000e+01 | 1.580000000000000e-07 | -5.000000058430487e-08 | PASS |
| Correlation energy | -2.261704810000000e+00 | -2.261704820000000e+00 | 1.130000000000000e-07 | 1.000000038331450e-08 | PASS |
| Kinetic energy | 8.862086201000000e+01 | 8.862086218000000e+01 | 5.060000000000000e-07 | -1.700000069604357e-07 | PASS |
| External energy | -1.632512128900000e+02 | -1.632512136200000e+02 | 1.540000000000000e-06 | 7.300000106624793e-07 | PASS |
| Direct gap | 4.160000000000000e-02 | 4.160000000000000e-02 | 2.080000000000000e-03 | 0.000000000000000e+00 | PASS |
| Indirect gap | 4.160000000000000e-02 | 4.160000000000000e-02 | 2.080000000000000e-03 | 0.000000000000000e+00 | PASS |
| Two-body (vvvv) Re | 6.217578961150000e-02 | 6.217578754592500e-02 | 2.680000000000000e-08 | 2.065574995768760e-09 | PASS |
| Two-body (vvvv) Im | 1.951221501905000e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.951221501905000e-18 | PASS |
| Two-body (cccc) Re | 1.278353228297000e+00 | 1.278353201130000e+00 | 1.510000000000000e-07 | 2.716699998295269e-08 | PASS |
| Two-body (cccc) Im | 5.447453281248000e-19 | 0.000000000000000e+00 | 1.000000000000000e-08 | 5.447453281248000e-19 | PASS |
| Two-body (vvcc) Re | 6.174531372305000e-17 | 0.000000000000000e+00 | 1.000000000000000e-08 | 6.174531372305000e-17 | PASS |
| Two-body (vvcc) Re | -1.498640727541000e-20 | 0.000000000000000e+00 | 1.000000000000000e-08 | -1.498640727541000e-20 | 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 | -2.029017000000000e+00 | -2.029017000000000e+00 | 1.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.019976000000000e+00 | -2.019976000000000e+00 | 1.010000000000000e-05 | -4.440892098500626e-16 | PASS |
| Eigenvalue 4 | -1.174900000000000e+00 | -1.174900000000000e+00 | 5.870000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -1.166678000000000e+00 | -1.166679000000000e+00 | 5.830000000000000e-06 | 9.999999999177334e-07 | PASS |