Input 18-TiO2.01-gs.inp
Commits >
Commit 81aaf54c0a876807db604366b921af6af05ee8c1 >
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 | -1.848031285300000e+02 | -1.848031270800000e+02 | 1.570000000000000e-06 | -1.450000013392128e-06 | PASS |
| Ion-ion energy | -1.187135925100000e+02 | -1.187135925100000e+02 | 5.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.792210099000000e+01 | -2.792210072000000e+01 | 3.360000000000000e-07 | -2.700000010236181e-07 | PASS |
| Hartree energy | 4.244778800000000e+01 | 4.244778686000000e+01 | 1.190000000000000e-06 | 1.140000001953467e-06 | PASS |
| Exchange energy | -3.164526572000000e+01 | -3.164526590000000e+01 | 1.580000000000000e-06 | 1.800000006824121e-07 | PASS |
| Correlation energy | -2.261704820000000e+00 | -2.261704820000000e+00 | 1.130000000000000e-07 | 4.440892098500626e-16 | PASS |
| Kinetic energy | 8.862086250000000e+01 | 8.862086204000001e+01 | 4.430000000000000e-07 | 4.599999954280065e-07 | FAIL |
| External energy | -1.632512143500000e+02 | -1.632512125600000e+02 | 1.960000000000000e-06 | -1.789999998891290e-06 | 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 | 6.217577869120000e-02 | 6.217581449822000e-02 | 4.310000000000000e-08 | -3.580701999489344e-08 | PASS |
| Two-body (vvvv) Im | 2.399748836113000e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.399748836113000e-18 | PASS |
| Two-body (cccc) Re | 1.278353185311000e+00 | 1.278353329882000e+00 | 2.440000000000000e-07 | -1.445710000602674e-07 | PASS |
| Two-body (cccc) Im | 1.538066019049000e-18 | 0.000000000000000e+00 | 1.000000000000000e-08 | 1.538066019049000e-18 | PASS |
| Two-body (vvcc) Re | 1.107390250435000e-16 | 0.000000000000000e+00 | 1.000000000000000e-08 | 1.107390250435000e-16 | PASS |
| Two-body (vvcc) Re | -2.353265510684000e-20 | 0.000000000000000e+00 | 1.000000000000000e-08 | -2.353265510684000e-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 | -1.174901000000000e+00 | -1.174900000000000e+00 | 5.870000000000000e-04 | -9.999999999177334e-07 | PASS |
| Eigenvalue 5 | -1.166678000000000e+00 | -1.166679000000000e+00 | 5.830000000000000e-06 | 9.999999999177334e-07 | PASS |