Input 33-go_shape.02-Si_cell_only.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] | 1.090491900000000e-14 | 1.114927040000000e-14 | 1.470000000000000e-15 | -2.443513999999999e-16 | PASS |
| Force [y] | 1.146857890000000e-14 | 1.152117760000000e-14 | 1.890000000000000e-15 | -5.259870000000113e-17 | PASS |
| Force [z] | 1.148959070000000e-14 | 1.159418773000000e-14 | 1.830000000000000e-15 | -1.045970299999999e-16 | PASS |
| Force [x] | -1.090491900000000e-14 | -1.114927040000000e-14 | 1.470000000000000e-15 | 2.443513999999999e-16 | PASS |
| Force [y] | -1.146857890000000e-14 | -1.152117760000000e-14 | 1.890000000000000e-15 | 5.259870000000113e-17 | PASS |
| Force [z] | -1.148959070000000e-14 | -1.159418773000000e-14 | 1.830000000000000e-15 | 1.045970299999999e-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 |
| 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 |