Input 33-go_shape.01-Si.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -7.929646960000000e+00 | -7.929646960000001e+00 | 7.930000000000000e-14 | 8.881784197001252e-16 | PASS |
| Axis length | 7.179000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | -1.999999999998892e-03 | PASS |
| Axis length | 7.179000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | -1.999999999998892e-03 | PASS |
| Axis length | 7.179000000000000e+00 | 7.180999999999999e+00 | 3.590000000000000e-02 | -1.999999999998892e-03 | 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 | 1.343085000000000e+00 | 1.343085000000000e+00 | 1.340000000000000e-14 | 2.220446049250313e-16 | PASS |
| Geometry Si2-y | 1.343085000000000e+00 | 1.343085000000000e+00 | 1.340000000000000e-14 | 2.220446049250313e-16 | PASS |
| Geometry Si2-z | 1.343085000000000e+00 | 1.343085000000000e+00 | 1.340000000000000e-14 | 2.220446049250313e-16 | PASS |
| Force [x] | 2.525152050000000e-15 | 4.244545700000000e-15 | 2.060000000000000e-15 | -1.719393650000000e-15 | PASS |
| Force [y] | 3.609977350000000e-15 | 4.536126500000000e-15 | 1.760000000000000e-15 | -9.261491500000004e-16 | PASS |
| Force [z] | 3.549778840000000e-15 | 4.500901595000000e-15 | 1.740000000000000e-15 | -9.511227549999999e-16 | PASS |
| Force [x] | -2.525152050000000e-15 | -4.244545700000000e-15 | 2.060000000000000e-15 | 1.719393650000000e-15 | PASS |
| Force [y] | -3.609977350000000e-15 | -4.536126500000000e-15 | 1.760000000000000e-15 | 9.261491500000004e-16 | PASS |
| Force [z] | -3.549778840000000e-15 | -4.500901595000000e-15 | 1.740000000000000e-15 | 9.511227549999999e-16 | PASS |