Input 30-stress.04-kpoint_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
5.840000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Stress (11) |
9.082095252000000e-02 |
-7.937932116000001e-04 |
3.100000000000000e-10 |
9.161474573160000e-02 |
FAIL |
| Stress (22) |
7.939445622000001e-02 |
-2.402198014000000e-03 |
1.750000000000000e-10 |
8.179665423400001e-02 |
FAIL |
| Stress (33) |
8.734241533000001e-02 |
-2.180900577000000e-03 |
1.410000000000000e-10 |
8.952331590700001e-02 |
FAIL |
| Stress (12) |
1.233638564000000e-04 |
-3.125041744000000e-04 |
6.300000000000000e-11 |
4.358680308000000e-04 |
FAIL |
| Stress (21) |
1.233638564000000e-04 |
-3.125041744000000e-04 |
6.300000000000000e-11 |
4.358680308000000e-04 |
FAIL |
| Stress (23) |
-1.492144287000000e-04 |
-4.141277522500000e-04 |
3.650000000000000e-10 |
2.649133235500000e-04 |
FAIL |
| Stress (32) |
-1.492144287000000e-04 |
-4.141277522500000e-04 |
3.650000000000000e-10 |
2.649133235500000e-04 |
FAIL |
| Stress (31) |
-3.735169247000000e-04 |
5.993163961000000e-05 |
1.140000000000000e-10 |
-4.334485643100000e-04 |
FAIL |
| Stress (13) |
-3.735169247000000e-04 |
5.993163961000000e-05 |
1.140000000000000e-10 |
-4.334485643100000e-04 |
FAIL |
| Pressure (H/b^3) |
-8.585260800000000e-02 |
1.792297270000000e-03 |
8.960000000000001e-11 |
-8.764490527000000e-02 |
FAIL |
| Pressure (GPa) |
-2.525871854410000e+03 |
5.273122537000000e+01 |
5.500000000000000e-08 |
-2.578603079780000e+03 |
FAIL |