Input 33-go_shape.03-Si_par_domains.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-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] | 3.303745010000000e-15 | 4.290618700000000e-15 | 2.360000000000000e-15 | -9.868736899999999e-16 | PASS |
| Force [y] | 4.516068520000000e-15 | 4.121812400000000e-15 | 1.300000000000000e-15 | 3.942561200000001e-16 | PASS |
| Force [z] | 3.755095790000000e-15 | 4.134157040000000e-15 | 1.340000000000000e-15 | -3.790612500000001e-16 | PASS |
| Force [x] | -3.303745010000000e-15 | -4.290618700000000e-15 | 2.360000000000000e-15 | 9.868736899999999e-16 | PASS |
| Force [y] | -4.516068520000000e-15 | -4.121812400000000e-15 | 1.300000000000000e-15 | -3.942561200000001e-16 | PASS |
| Force [z] | -3.755095790000000e-15 | -4.134157040000000e-15 | 1.340000000000000e-15 | 3.790612500000001e-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 |