Input 18-TiO2.01-gs.inp
Commits >
Commit 917d830e9234ff154f8a96d6b6c157a89a03a450 >
Run foss_cuda_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 | -1.848031272000000e+02 | -1.848031280000000e+02 | 1.210000000000000e-06 | 8.000000093488779e-07 | PASS |
| Ion-ion energy | -1.187135925100000e+02 | -1.187135925100000e+02 | 5.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.792210068000000e+01 | -2.792210084000000e+01 | 2.860000000000000e-07 | 1.600000025803183e-07 | PASS |
| Hartree energy | 4.244778701000000e+01 | 4.244778760000000e+01 | 9.680000000000001e-07 | -5.899999990788274e-07 | PASS |
| Exchange energy | -3.164526583000000e+01 | -3.164526574000000e+01 | 1.580000000000000e-07 | -9.000000034120603e-08 | PASS |
| Correlation energy | -2.261704810000000e+00 | -2.261704820000000e+00 | 1.130000000000000e-07 | 1.000000038331450e-08 | PASS |
| Kinetic energy | 8.862086196000000e+01 | 8.862086218000000e+01 | 5.060000000000000e-07 | -2.200000039920269e-07 | PASS |
| External energy | -1.632512127200000e+02 | -1.632512136200000e+02 | 1.540000000000000e-06 | 9.000000034120603e-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 | 6.217579730279000e-02 | 6.217578754592500e-02 | 2.680000000000000e-08 | 9.756864996490755e-09 | PASS |
| Two-body (vvvv) Im | 2.093978440997000e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.093978440997000e-18 | PASS |
| Two-body (cccc) Re | 1.278353251168000e+00 | 1.278353201130000e+00 | 1.510000000000000e-07 | 5.003799996572411e-08 | PASS |
| Two-body (cccc) Im | 9.029956581138000e-19 | 0.000000000000000e+00 | 1.000000000000000e-08 | 9.029956581138000e-19 | PASS |
| Two-body (vvcc) Re | -1.926686032742000e-17 | 0.000000000000000e+00 | 1.000000000000000e-08 | -1.926686032742000e-17 | PASS |
| Two-body (vvcc) Re | -3.371736674146000e-20 | 0.000000000000000e+00 | 1.000000000000000e-08 | -3.371736674146000e-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 |