Input 33-go_shape.02-Si_cell_only.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_mpi_min_autotools: [foss2022a-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] | 1.138937780000000e-14 | 1.114927040000000e-14 | 1.470000000000000e-15 | 2.401073999999988e-16 | PASS |
| Force [y] | 1.134785280000000e-14 | 1.152117760000000e-14 | 1.890000000000000e-15 | -1.733248000000001e-16 | PASS |
| Force [z] | 1.146142040000000e-14 | 1.159418773000000e-14 | 1.830000000000000e-15 | -1.327673299999989e-16 | PASS |
| Force [x] | -1.138937780000000e-14 | -1.114927040000000e-14 | 1.470000000000000e-15 | -2.401073999999988e-16 | PASS |
| Force [y] | -1.134785280000000e-14 | -1.152117760000000e-14 | 1.890000000000000e-15 | 1.733248000000001e-16 | PASS |
| Force [z] | -1.146142040000000e-14 | -1.159418773000000e-14 | 1.830000000000000e-15 | 1.327673299999989e-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 |