Input 02-h2o_pol_lr.02_h2o_dyn_pol.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability XX w=0.0 | 1.504104900000000e+01 | 1.504104900000000e+01 | 7.520000000000000e-06 | -1.776356839400250e-15 | PASS |
| Polarizability YY w=0.0 | 1.208280300000000e+01 | 1.208280300000000e+01 | 6.040000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability ZZ w=0.0 | 2.208920900000000e+01 | 2.208920900000000e+01 | 1.100000000000000e-05 | 0.000000000000000e+00 | PASS |
| Polarizability XX w=0.1 | 1.568885300000000e+01 | 1.568885300000000e+01 | 7.839999999999999e-06 | 0.000000000000000e+00 | PASS |
| Polarizability YY w=0.1 | 1.255555100000000e+01 | 1.255555100000000e+01 | 6.280000000000000e-06 | -1.776356839400250e-15 | PASS |
| Polarizability ZZ w=0.1 | 2.777851600000000e+01 | 2.777851600000000e+01 | 1.390000000000000e-05 | 3.552713678800501e-15 | PASS |
| Born charge O XX w=0.0 | -1.489220000000000e-01 | -1.489220000000000e-01 | 7.450000000000000e-06 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=0.0 | -3.464480000000000e-01 | -3.464480000000000e-01 | 1.730000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=0.0 | -3.192400000000000e-02 | -3.192400000000000e-02 | 1.600000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge diff w=0.0 | 1.129400000000000e-02 | 1.129400000000000e-02 | 5.650000000000000e-06 | 0.000000000000000e+00 | PASS |
| Born charge O XX w=0.1 | -1.927040000000000e-01 | -1.927040000000000e-01 | 9.640000000000000e-08 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=0.1 | -4.036320000000000e-01 | -4.036320000000000e-01 | 2.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=0.1 | 1.307900000000000e-01 | 1.307900000000000e-01 | 1.310000000000000e-08 | 0.000000000000000e+00 | PASS |
| Born charge diff w=0.0 | -5.207000000000000e-02 | -5.207000000000000e-02 | 5.210000000000000e-08 | 0.000000000000000e+00 | PASS |