Input 10-dftbplus_verlet.01-water.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| x (O) (t=200 au) |
2.998511406110543e-16 |
5.029474818285000e-15 |
1.000000000000000e-04 |
-4.729623677673946e-15 |
PASS |
| y (O) (t=200 au) |
-1.615644979722046e-17 |
-9.292331809823001e-18 |
1.000000000000000e-04 |
-6.864117987397458e-18 |
PASS |
| z (O) (t=200 au) |
-3.468238009257402e-01 |
-3.468238009257000e-01 |
1.000000000000000e-04 |
-4.024558464266192e-14 |
PASS |
| x (H) (t=200 au) |
1.447837823412023e+00 |
1.447837823412000e+00 |
1.000000000000000e-04 |
2.309263891220326e-14 |
PASS |
| y (H) (t=200 au) |
1.506134497285998e-16 |
6.025029371038001e-17 |
1.000000000000000e-04 |
9.036315601821984e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166188493e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
3.493871858495368e-13 |
PASS |
| x (H) (t=200 au) |
-1.447837823412028e+00 |
-1.447837823412000e+00 |
1.000000000000000e-04 |
-2.819966482547898e-14 |
PASS |
| y (H) (t=200 au) |
1.058632975717892e-16 |
8.726150915050000e-17 |
1.000000000000000e-04 |
1.860178842128917e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166188480e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
3.480549182199866e-13 |
PASS |
| Fx (O) (t=200 au) |
7.517038634563398e-15 |
5.599062880002000e-13 |
1.000000000000000e-04 |
-5.523892493656366e-13 |
PASS |
| Fy (O) (t=200 au) |
-8.375622402712152e-17 |
-1.115290118012000e-16 |
1.000000000000000e-04 |
2.777278777407849e-17 |
PASS |
| Fz (O) (t=200 au) |
-9.060493832886679e-03 |
-9.060493832761000e-03 |
1.000000000000000e-04 |
-1.256789811110437e-13 |
PASS |
| Fx (H) (t=200 au) |
8.710019608525937e-03 |
8.710019608157000e-03 |
1.000000000000000e-04 |
3.689375194237954e-13 |
PASS |
| Fy (H) (t=200 au) |
7.982758399758781e-17 |
5.219451523246000e-17 |
1.000000000000000e-04 |
2.763306876512781e-17 |
PASS |
| Fz (H) (t=200 au) |
4.530246916121181e-03 |
4.530246916375000e-03 |
1.000000000000000e-04 |
-2.538195348344985e-13 |
PASS |
| Fx (H) (t=200 au) |
-8.710019608533459e-03 |
-8.710019608717000e-03 |
1.000000000000000e-04 |
1.835406826522501e-13 |
PASS |
| Fy (H) (t=200 au) |
3.928640029533699e-18 |
5.933449656873000e-17 |
1.000000000000000e-04 |
-5.540585653919630e-17 |
PASS |
| Fz (H) (t=200 au) |
4.530246916765457e-03 |
4.530246916387000e-03 |
1.000000000000000e-04 |
3.784568144982181e-13 |
PASS |