Input 30-stress.05-output_scf.inp
Commits >
Commit 332f9cd714e196a805e42e2741bfb36d81a9f700 >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 5.500000000000000e-08 | 0.000000000000000e+00 | PASS |
| Pressure (H/b^3) | -8.080924850000000e-02 | 7.884963360000000e-04 | 8.930000000000000e-04 | -8.159774483600001e-02 | FAIL |
| Pressure (GPa) | -2.377491039150000e+03 | 2.319837160000000e+01 | 2.630000000000000e+01 | -2.400689410750000e+03 | FAIL |
| Stress (xx) | 8.080924849000000e-02 | -7.887080519300001e-04 | 8.930000000000000e-04 | 8.159795654193000e-02 | FAIL |
| Stress (yy) | 8.080924845000000e-02 | -7.883179817000000e-04 | 8.930000000000000e-04 | 8.159756643169999e-02 | FAIL |
| Stress (zz) | 8.080924843999999e-02 | -7.884629791150000e-04 | 8.930000000000000e-04 | 8.159771141911500e-02 | FAIL |
| Stress (xy) | -2.323649025000000e-11 | 3.941517790000000e-07 | 3.250000000000000e-06 | -3.941750154902500e-07 | PASS |
| Stress (yx) | -2.323649025000000e-11 | 3.941517790000000e-07 | 3.250000000000000e-06 | -3.941750154902500e-07 | PASS |
| Stress (yz) | -6.660195852000000e-12 | -4.622971092000000e-06 | 7.430000000000000e-06 | 4.622964431804148e-06 | PASS |
| Stress (zy) | -6.660195852000000e-12 | -4.622971092000000e-06 | 7.430000000000000e-06 | 4.622964431804148e-06 | PASS |
| Stress (zx) | -2.355873455000000e-11 | 3.763491015000000e-06 | 5.450000000000000e-06 | -3.763514573734550e-06 | PASS |
| Stress (xz) | -2.355873455000000e-11 | 3.763491015000000e-06 | 5.450000000000000e-06 | -3.763514573734550e-06 | PASS |