Input 33-go_shape.01-Si.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run intel_autotools: [intel2023a-serial]
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] | 1.070020640000000e-14 | 1.107109880000000e-14 | 1.110000000000000e-15 | -3.708923999999996e-16 | PASS |
| Force [y] | 1.067275800000000e-14 | 1.067479960000000e-14 | 1.160000000000000e-15 | -2.041600000000037e-18 | PASS |
| Force [z] | 1.009416850000000e-14 | 1.151024700000000e-14 | 8.350000000000000e-16 | -1.416078500000001e-15 | FAIL |
| Force [x] | -1.070020640000000e-14 | -1.107109880000000e-14 | 1.110000000000000e-15 | 3.708923999999996e-16 | PASS |
| Force [y] | -1.067275800000000e-14 | -1.067479960000000e-14 | 1.160000000000000e-15 | 2.041600000000037e-18 | PASS |
| Force [z] | -1.009416850000000e-14 | -1.151024700000000e-14 | 8.350000000000000e-16 | 1.416078500000001e-15 | FAIL |