Input 06-h2o_pol_lr.03_emresp.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability XX w=0.0 | 1.032113000000000e+01 | 1.032113000000000e+01 | 5.160000000000000e-05 | 0.000000000000000e+00 | PASS |
| Polarizability YY w=0.0 | 1.030438700000000e+01 | 1.030438700000000e+01 | 5.150000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability ZZ w=0.0 | 1.021182600000000e+01 | 1.021182600000000e+01 | 5.110000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability XX w=0.1 | 1.064797200000000e+01 | 1.064797200000000e+01 | 5.320000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability YY w=0.1 | 1.077050900000000e+01 | 1.077050900000000e+01 | 5.390000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability ZZ w=0.1 | 1.092327100000000e+01 | 1.092327100000000e+01 | 5.460000000000000e-06 | 0.000000000000000e+00 | PASS |
| Cross sect. (avg) w=0.1 | 1.019433500000000e-03 | 1.019433500000000e-03 | 5.100000000000000e-10 | 0.000000000000000e+00 | PASS |
| Cross sect. (ani) w=0.1 | 6.315270100000000e-04 | 6.315270000000000e-04 | 3.160000000000000e-10 | 9.999999960041972e-12 | PASS |
| Born charge O XX w=0.0 | -4.941120000000000e-01 | -4.941120000000000e-01 | 2.470000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=0.0 | -3.422950000000000e-01 | -3.422950000000000e-01 | 1.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=0.0 | -6.243400000000000e-01 | -6.243400000000000e-01 | 3.120000000000000e-04 | 0.000000000000000e+00 | PASS |
| Born charge diff w=0.0 | 2.902100000000000e-02 | 2.902100000000001e-02 | 1.450000000000000e-05 | -3.469446951953614e-18 | PASS |
| Born charge O XX w=0.1 | -5.311500000000000e-01 | -5.311500000000000e-01 | 2.660000000000000e-04 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=0.1 | -3.766880000000000e-01 | -3.766880000000000e-01 | 1.880000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=0.1 | -6.771520000000000e-01 | -6.771520000000000e-01 | 3.390000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge diff w=0.1 | -1.154200000000000e-02 | -1.154200000000000e-02 | 5.770000000000000e-06 | 0.000000000000000e+00 | PASS |