Input 18-TiO2.01-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_autotools: [intel2023a-serial]
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 | -1.848031271500000e+02 | -1.848031280000000e+02 | 1.210000000000000e-06 | 8.500000205913238e-07 | PASS |
| Ion-ion energy | -1.187135925100000e+02 | -1.187135925100000e+02 | 5.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.792210066000000e+01 | -2.792210084000000e+01 | 2.860000000000000e-07 | 1.800000006824121e-07 | PASS |
| Hartree energy | 4.244778696000000e+01 | 4.244778760000000e+01 | 9.680000000000001e-07 | -6.399999961104186e-07 | PASS |
| Exchange energy | -3.164526578000000e+01 | -3.164526574000000e+01 | 1.580000000000000e-07 | -3.999999975690116e-08 | PASS |
| Correlation energy | -2.261704810000000e+00 | -2.261704820000000e+00 | 1.130000000000000e-07 | 1.000000038331450e-08 | PASS |
| Kinetic energy | 8.862086171999999e+01 | 8.862086218000000e+01 | 5.060000000000000e-07 | -4.600000096388612e-07 | PASS |
| External energy | -1.632512124900000e+02 | -1.632512136200000e+02 | 1.540000000000000e-06 | 1.130000015336918e-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 | 6.217580057572000e-02 | 6.217578754592500e-02 | 2.680000000000000e-08 | 1.302979499989698e-08 | PASS |
| Two-body (vvvv) Im | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Two-body (cccc) Re | 1.278353277889000e+00 | 1.278353201130000e+00 | 1.510000000000000e-07 | 7.675900004500136e-08 | PASS |
| Two-body (cccc) Im | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Two-body (vvcc) Re | 5.282289778684000e-17 | 0.000000000000000e+00 | 1.000000000000000e-08 | 5.282289778684000e-17 | PASS |
| Two-body (vvcc) Re | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | 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 |