Input 06-h2o_pol_lr.03_emresp.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability XX w=0.0 | 1.032115500000000e+01 | 1.032113000000000e+01 | 5.160000000000000e-05 | 2.499999999905356e-05 | PASS |
| Polarizability YY w=0.0 | 1.030439000000000e+01 | 1.030438700000000e+01 | 5.150000000000000e-06 | 2.999999999531155e-06 | PASS |
| Polarizability ZZ w=0.0 | 1.119763000000000e+01 | 1.021182600000000e+01 | 5.110000000000000e-06 | 9.858039999999999e-01 | FAIL |
| Polarizability XX w=0.1 | 1.064797700000000e+01 | 1.064797200000000e+01 | 5.320000000000000e-06 | 4.999999999810711e-06 | PASS |
| Polarizability YY w=0.1 | 1.077050800000000e+01 | 1.077050900000000e+01 | 5.390000000000000e-06 | -1.000000001027956e-06 | PASS |
| Polarizability ZZ w=0.1 | 1.218068600000000e+01 | 1.092327100000000e+01 | 5.460000000000000e-06 | 1.257415000000000e+00 | FAIL |
| Cross sect. (avg) w=0.1 | 3.507494400000000e-03 | 1.019433500000000e-03 | 5.100000000000000e-10 | 2.488060900000000e-03 | FAIL |
| Cross sect. (ani) w=0.1 | 6.693504000000000e-03 | 6.315270000000000e-04 | 3.160000000000000e-10 | 6.061977000000001e-03 | FAIL |
| Born charge O XX w=0.0 | -4.941410000000000e-01 | -4.941120000000000e-01 | 2.470000000000000e-05 | -2.900000000000125e-05 | FAIL |
| Born charge O YY w=0.0 | -3.422890000000000e-01 | -3.422950000000000e-01 | 1.710000000000000e-05 | 6.000000000006001e-06 | PASS |
| Born charge O ZZ w=0.0 | -1.020110000000000e+00 | -6.243400000000000e-01 | 3.120000000000000e-04 | -3.957700000000001e-01 | FAIL |
| Born charge diff w=0.0 | -6.102700000000000e-02 | 2.902100000000001e-02 | 1.450000000000000e-05 | -9.004800000000000e-02 | FAIL |
| Born charge O XX w=0.1 | -5.311430000000000e-01 | -5.311500000000000e-01 | 2.660000000000000e-04 | 6.999999999979245e-06 | PASS |
| Born charge O YY w=0.1 | -3.766860000000000e-01 | -3.766880000000000e-01 | 1.880000000000000e-05 | 2.000000000002000e-06 | PASS |
| Born charge O ZZ w=0.1 | -1.242978000000000e+00 | -6.771520000000000e-01 | 3.390000000000000e-05 | -5.658259999999999e-01 | FAIL |
| Born charge diff w=0.1 | -9.795000000000000e-02 | -1.154200000000000e-02 | 5.770000000000000e-06 | -8.640800000000000e-02 | FAIL |