Input 33-go_shape.02-Si_cell_only.inp
Commits >
Commit 584f61e8603689505e758f366f49c21c2e481def >
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 |
| Force [x] | 2.804728090000000e-15 | 3.844812010000000e-15 | 2.160000000000000e-15 | -1.040083920000000e-15 | PASS |
| Force [y] | 3.337982680000000e-15 | 3.643022600000000e-15 | 1.870000000000000e-15 | -3.050399199999999e-16 | PASS |
| Force [z] | 3.267130880000000e-15 | 3.589139200000000e-15 | 1.960000000000000e-15 | -3.220083199999998e-16 | PASS |
| Force [x] | -2.804728090000000e-15 | -3.844812010000000e-15 | 2.160000000000000e-15 | 1.040083920000000e-15 | PASS |
| Force [y] | -3.337982680000000e-15 | -3.643022600000000e-15 | 1.870000000000000e-15 | 3.050399199999999e-16 | PASS |
| Force [z] | -3.267130880000000e-15 | -3.589139200000000e-15 | 1.960000000000000e-15 | 3.220083199999998e-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 |