Input 06-h2o_pol_lr.01_gs.inp
Commits >
Commit f22bb0bcca4b53614d336c5e83de089ff68b1baa >
Run foss-cmake-zen4: [foss2023a-serial, ci-foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 2.500000000000000e+01 | 2.500000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.720893825000000e+01 | -1.720893825000000e+01 | 8.600000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.079790000000000e-01 | -9.079790000000000e-01 | 4.540000000000000e-05 | 0.000000000000000e+00 | PASS |
| Dipole x | -2.308780000000000e-15 | -1.425700000000000e-13 | 1.370000000000000e-12 | 1.402612200000000e-13 | PASS |
| Dipole y | 7.648090000000000e-01 | 7.648090000000000e-01 | 3.820000000000000e-05 | 0.000000000000000e+00 | PASS |
| Dipole z | -2.830970000000000e-16 | 1.843460000000000e-14 | 6.900000000000000e-14 | -1.871769700000000e-14 | PASS |