Input 33-go_shape.01-Si.inp
Commits >
Commit fb3b67f6830f0e047754886f078a46875acffbf8 >
Run foss-cmake-zen4: [foss2023a-mpi, ci-foss-min-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] | 2.551503330000000e-15 | 4.244545700000000e-15 | 2.060000000000000e-15 | -1.693042370000000e-15 | PASS |
| Force [y] | 2.901339570000000e-15 | 3.864408400000000e-15 | 1.420000000000000e-15 | -9.630688300000003e-16 | PASS |
| Force [z] | 3.118825710000000e-15 | 4.500901595000000e-15 | 1.740000000000000e-15 | -1.382075885000000e-15 | PASS |
| Force [x] | -2.551503330000000e-15 | -4.244545700000000e-15 | 2.060000000000000e-15 | 1.693042370000000e-15 | PASS |
| Force [y] | -2.901339570000000e-15 | -3.864408400000000e-15 | 1.420000000000000e-15 | 9.630688300000003e-16 | PASS |
| Force [z] | -3.118825710000000e-15 | -4.500901595000000e-15 | 1.740000000000000e-15 | 1.382075885000000e-15 | PASS |