Input 33-go_shape.01-Si.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -7.929655080000000e+00 | -7.929655080000000e+00 | 3.960000000000000e-07 | 0.000000000000000e+00 | 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 |
| Force [x] | 1.106565520000000e-14 | 1.107109880000000e-14 | 1.110000000000000e-15 | -5.443599999999693e-18 | PASS |
| Force [y] | 1.105273870000000e-14 | 1.067479960000000e-14 | 1.160000000000000e-15 | 3.779390999999994e-16 | PASS |
| Force [z] | 1.109276690000000e-14 | 1.151024700000000e-14 | 8.350000000000000e-16 | -4.174801000000006e-16 | PASS |
| Force [x] | -1.106565520000000e-14 | -1.107109880000000e-14 | 1.110000000000000e-15 | 5.443599999999693e-18 | PASS |
| Force [y] | -1.105273870000000e-14 | -1.067479960000000e-14 | 1.160000000000000e-15 | -3.779390999999994e-16 | PASS |
| Force [z] | -1.109276690000000e-14 | -1.151024700000000e-14 | 8.350000000000000e-16 | 4.174801000000006e-16 | PASS |