Input 18-TiO2.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-parallel-debug: [intel2023a-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 | -1.848031270500000e+02 | -1.848031270800000e+02 | 1.570000000000000e-06 | 2.999999537678377e-08 | PASS |
| Ion-ion energy | -1.187135925100000e+02 | -1.187135925100000e+02 | 5.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.792210064000000e+01 | -2.792210072000000e+01 | 3.360000000000000e-07 | 7.999999951380232e-08 | PASS |
| Hartree energy | 4.244778689000000e+01 | 4.244778686000000e+01 | 1.190000000000000e-06 | 3.000000248221113e-08 | PASS |
| Exchange energy | -3.164526581000000e+01 | -3.164526590000000e+01 | 1.580000000000000e-06 | 9.000000034120603e-08 | PASS |
| Correlation energy | -2.261704810000000e+00 | -2.261704820000000e+00 | 1.130000000000000e-07 | 1.000000038331450e-08 | PASS |
| Kinetic energy | 8.862086182000000e+01 | 8.862086218000000e+01 | 5.060000000000000e-07 | -3.600000013648241e-07 | PASS |
| External energy | -1.632512124800000e+02 | -1.632512125600000e+02 | 1.960000000000000e-06 | 8.000000661922968e-08 | 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 | 6.217579768669000e-02 | 6.217581449822000e-02 | 3.730000000000000e-08 | -1.681152999449820e-08 | PASS |
| Two-body (vvvv) Im | -1.298499811413000e-19 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.298499811413000e-19 | PASS |
| Two-body (cccc) Re | 1.278353242911000e+00 | 1.278353329882000e+00 | 2.440000000000000e-07 | -8.697099995735869e-08 | PASS |
| Two-body (cccc) Im | 1.067616960401000e-19 | 0.000000000000000e+00 | 1.000000000000000e-08 | 1.067616960401000e-19 | PASS |
| Two-body (vvcc) Re | -4.924673335623000e-14 | 0.000000000000000e+00 | 1.000000000000000e-08 | -4.924673335623000e-14 | PASS |
| Two-body (vvcc) Re | -5.455781678282000e-20 | 0.000000000000000e+00 | 1.000000000000000e-08 | -5.455781678282000e-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 |