Input 02-h2o_pol_lr.02_h2o_dyn_pol.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability XX w=0.0 | 1.525078100000000e+01 | 1.525078600000000e+01 | 7.630000000000000e-06 | -4.999999999810711e-06 | PASS |
| Polarizability YY w=0.0 | 1.233362800000000e+01 | 1.233363000000000e+01 | 6.170000000000000e-05 | -2.000000000279556e-06 | PASS |
| Polarizability ZZ w=0.0 | 2.315988200000000e+01 | 2.315988000000000e+01 | 1.160000000000000e-04 | 1.999999998503199e-06 | PASS |
| Polarizability XX w=0.1 | 1.594662900000000e+01 | 1.594663100000000e+01 | 7.970000000000000e-06 | -2.000000000279556e-06 | PASS |
| Polarizability YY w=0.1 | 1.285750000000000e+01 | 1.285750000000000e+01 | 6.430000000000000e-04 | 0.000000000000000e+00 | PASS |
| Polarizability ZZ w=0.1 | 2.978998600000000e+01 | 2.978999400000000e+01 | 1.490000000000000e-05 | -8.000000001118224e-06 | PASS |
| Born charge O XX w=0.0 | -1.514420000000000e-01 | -1.514440000000000e-01 | 7.570000000000000e-06 | 2.000000000002000e-06 | PASS |
| Born charge O YY w=0.0 | -3.496020000000000e-01 | -3.496040000000000e-01 | 1.750000000000000e-05 | 2.000000000002000e-06 | PASS |
| Born charge O ZZ w=0.0 | -3.217200000000000e-02 | -3.217000000000000e-02 | 1.610000000000000e-04 | -2.000000000002000e-06 | PASS |
| Born charge diff w=0.0 | 8.805000000000000e-03 | 8.803999999999999e-03 | 4.400000000000000e-05 | 1.000000000001000e-06 | PASS |
| Born charge O XX w=0.1 | -1.968670000000000e-01 | -1.968670000000000e-01 | 9.840000000000001e-06 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=0.1 | -4.086240000000000e-01 | -4.086240000000000e-01 | 2.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=0.1 | 1.460460000000000e-01 | 1.460420000000000e-01 | 7.300000000000000e-06 | 4.000000000004000e-06 | PASS |
| Born charge diff w=0.0 | -5.785600000000000e-02 | -5.785700000000000e-02 | 2.890000000000000e-05 | 1.000000000001000e-06 | PASS |