Input 06-h2o_pol_lr.01_gs.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run 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 | -1.978370000000000e-15 | -1.425700000000000e-13 | 1.370000000000000e-12 | 1.405916300000000e-13 | PASS |
| Dipole y | 7.648090000000000e-01 | 7.648090000000000e-01 | 3.820000000000000e-05 | 0.000000000000000e+00 | PASS |
| Dipole z | 1.655770000000000e-14 | 1.843460000000000e-14 | 6.900000000000000e-14 | -1.876900000000003e-15 | PASS |