Input 33-go_shape.03_monolayerBN.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
4.456027074000000e+02 |
4.456027275900000e+02 |
5.770000000000000e-05 |
-2.019000004338523e-05 |
PASS |
| Force [x] |
-6.880858080000000e-05 |
-1.121474600000000e-05 |
4.590000000000000e-05 |
-5.759383480000000e-05 |
FAIL |
| Force [y] |
-9.279548460000001e+00 |
-9.279529029999999e+00 |
3.620000000000000e-05 |
-1.943000000181883e-05 |
PASS |
| Force [z] |
2.225650930000000e-09 |
-7.485339840000001e-09 |
1.060000000000000e-08 |
9.710990770000001e-09 |
PASS |
| Force [x] |
6.880858080000000e-05 |
1.121474600000000e-05 |
4.590000000000000e-05 |
5.759383480000000e-05 |
FAIL |
| Force [y] |
9.279548460000001e+00 |
9.279529029999999e+00 |
3.620000000000000e-05 |
1.943000000181883e-05 |
PASS |
| Force [z] |
5.439648400000000e-08 |
-1.858067670000000e-07 |
2.640000000000000e-07 |
2.402032510000000e-07 |
PASS |
| Axis length |
2.496000000000000e+00 |
2.496000000000000e+00 |
1.250000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Axis length |
2.496000000000000e+00 |
2.496000000000000e+00 |
1.250000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Geometry B-x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Geometry B-y |
-1.511000000000000e-03 |
-1.511000000000000e-03 |
1.510000000000000e-17 |
2.168404344971009e-19 |
PASS |
| Geometry B-z |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Geometry N-x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Geometry N-y |
-1.421320000000000e+00 |
-1.421320000000000e+00 |
7.109999999999999e-05 |
2.220446049250313e-16 |
PASS |
| Geometry N-z |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |