Input 06-h2o_pol_lr.01_gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_debug_autotools: [foss2023a-mpi]
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 | -2.089170000000000e-15 | -1.355400000000000e-15 | 5.000000000000000e-15 | -7.337700000000001e-16 | PASS |
| Dipole y | 7.648090000000000e-01 | 7.648090000000000e-01 | 3.820000000000000e-05 | 0.000000000000000e+00 | PASS |
| Dipole z | 1.553570000000000e-14 | 1.292680000000000e-14 | 2.300000000000000e-14 | 2.608900000000000e-15 | PASS |