Input 05-polarizability.03-finite-diff.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability xx | 4.867879000000000e+01 | 4.867881000000000e+01 | 2.430000000000000e-05 | -1.999999999924285e-05 | PASS |
| Polarizability yy | 2.701218900000000e+01 | 2.701219700000000e+01 | 1.350000000000000e-05 | -8.000000001118224e-06 | PASS |
| Polarizability zz | 2.701217600000000e+01 | 2.701218100000000e+01 | 1.350000000000000e-05 | -5.000000001587068e-06 | PASS |
| Born charge xx | 2.295000000000000e-03 | 2.294000000000000e-03 | 1.150000000000000e-05 | 1.000000000000133e-06 | PASS |
| Born charge yy | 4.827000000000000e-03 | 4.826500000000000e-03 | 5.500000000000000e-07 | 4.999999999996327e-07 | PASS |
| Born charge zz | 4.827000000000000e-03 | 4.827000000000001e-03 | 2.410000000000000e-11 | -8.673617379884035e-19 | PASS |
| Born charge diff | 3.982000000000000e-03 | 3.982000000000000e-03 | 1.990000000000000e-05 | 0.000000000000000e+00 | PASS |
| beta xxx | 2.501229100000000e-02 | -2.516956100000000e-02 | 5.520000000000000e-02 | 5.018185200000000e-02 | PASS |
| beta zxy | -1.268251900000000e-02 | -1.845530800000000e-02 | 6.390000000000000e-03 | 5.772789000000000e-03 | PASS |