Input 33-go_shape.03_monolayerBN.inp
Matches
Name |
Value |
Reference |
Precision |
Difference |
Status |
Total energy |
4.456027021700000e+02 |
4.456027275900000e+02 |
5.770000000000000e-05 |
-2.542000004268630e-05 |
PASS |
Force [x] |
-1.542427330000000e-05 |
-1.121474600000000e-05 |
4.590000000000000e-05 |
-4.209527300000001e-06 |
PASS |
Force [y] |
-9.279520620000000e+00 |
-9.279529029999999e+00 |
3.620000000000000e-05 |
8.409999999514639e-06 |
PASS |
Force [z] |
1.876680340000000e-09 |
-7.485339840000001e-09 |
1.060000000000000e-08 |
9.362020180000002e-09 |
PASS |
Force [x] |
1.542427330000000e-05 |
1.121474600000000e-05 |
4.590000000000000e-05 |
4.209527300000001e-06 |
PASS |
Force [y] |
9.279520620000000e+00 |
9.279529029999999e+00 |
3.620000000000000e-05 |
-8.409999999514639e-06 |
PASS |
Force [z] |
4.627756000000000e-08 |
-1.858067670000000e-07 |
2.640000000000000e-07 |
2.320843270000000e-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 |
-1.421321000000000e+00 |
-1.421320000000000e+00 |
7.109999999999999e-05 |
-9.999999999177334e-07 |
PASS |
Geometry N-z |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |