Input 33-go_shape.03-Si_par_domains.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -7.929655080000000e+00 | -7.929655080000000e+00 | 3.960000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force [x] | 9.746389190000000e-15 | 1.060048700000000e-14 | 9.400000000000001e-16 | -8.540978100000014e-16 | PASS |
| Force [y] | 1.047125680000000e-14 | 1.077718659000000e-14 | 8.890000000000000e-16 | -3.059297900000014e-16 | PASS |
| Force [z] | 1.038772350000000e-14 | 1.159580000000000e-14 | 1.390000000000000e-15 | -1.208076500000001e-15 | PASS |
| Force [x] | -9.746389190000000e-15 | -1.060048700000000e-14 | 9.400000000000001e-16 | 8.540978100000014e-16 | PASS |
| Force [y] | -1.047125680000000e-14 | -1.077718659000000e-14 | 8.890000000000000e-16 | 3.059297900000014e-16 | PASS |
| Force [z] | -1.038772350000000e-14 | -1.159580000000000e-14 | 1.390000000000000e-15 | 1.208076500000001e-15 | PASS |
| Axis length | 7.181000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | 8.881784197001252e-16 | PASS |
| Axis length | 7.181000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | 8.881784197001252e-16 | PASS |
| Axis length | 7.181000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | 8.881784197001252e-16 | PASS |
| Geometry Si1-x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Geometry Si1-y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Geometry Si1-z | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Geometry Si2-x | 1.343543000000000e+00 | 1.343543000000000e+00 | 6.720000000000000e-06 | -2.220446049250313e-16 | PASS |
| Geometry Si2-y | 1.343543000000000e+00 | 1.343543000000000e+00 | 6.720000000000000e-06 | -2.220446049250313e-16 | PASS |
| Geometry Si2-z | 1.343543000000000e+00 | 1.343543000000000e+00 | 6.720000000000000e-06 | -2.220446049250313e-16 | PASS |