Input 10-dftbplus_verlet.01-water.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| x (O) (t=200 au) |
4.685196397100306e-18 |
5.029474818285000e-15 |
1.000000000000000e-04 |
-5.024789621887900e-15 |
PASS |
| y (O) (t=200 au) |
-1.819701576360020e-18 |
-9.292331809823001e-18 |
1.000000000000000e-04 |
7.472630233462980e-18 |
PASS |
| z (O) (t=200 au) |
-3.468238009257343e-01 |
-3.468238009257000e-01 |
1.000000000000000e-04 |
-3.436140261214859e-14 |
PASS |
| x (H) (t=200 au) |
1.447837823412083e+00 |
1.447837823412000e+00 |
1.000000000000000e-04 |
8.304468224196171e-14 |
PASS |
| y (H) (t=200 au) |
-2.968593140018426e-16 |
6.025029371038001e-17 |
1.000000000000000e-04 |
-3.571096077122226e-16 |
PASS |
| z (H) (t=200 au) |
7.390503166188021e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
3.020916850005051e-13 |
PASS |
| x (H) (t=200 au) |
-1.447837823412083e+00 |
-1.447837823412000e+00 |
1.000000000000000e-04 |
-8.304468224196171e-14 |
PASS |
| y (H) (t=200 au) |
3.257463001417368e-16 |
8.726150915050000e-17 |
1.000000000000000e-04 |
2.384847909912368e-16 |
PASS |
| z (H) (t=200 au) |
7.390503166188021e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
3.020916850005051e-13 |
PASS |
| Fx (O) (t=200 au) |
5.657189633811774e-17 |
5.599062880002000e-13 |
1.000000000000000e-04 |
-5.598497161038619e-13 |
PASS |
| Fy (O) (t=200 au) |
6.834954152972877e-17 |
-1.115290118012000e-16 |
1.000000000000000e-04 |
1.798785533309288e-16 |
PASS |
| Fz (O) (t=200 au) |
-9.060493833119160e-03 |
-9.060493832761000e-03 |
1.000000000000000e-04 |
-3.581596824675515e-13 |
PASS |
| Fx (H) (t=200 au) |
8.710019608221153e-03 |
8.710019608157000e-03 |
1.000000000000000e-04 |
6.415354358857428e-14 |
PASS |
| Fy (H) (t=200 au) |
-1.797052343185330e-16 |
5.219451523246000e-17 |
1.000000000000000e-04 |
-2.318997495509930e-16 |
PASS |
| Fz (H) (t=200 au) |
4.530246916559622e-03 |
4.530246916375000e-03 |
1.000000000000000e-04 |
1.846214153777836e-13 |
PASS |
| Fx (H) (t=200 au) |
-8.710019608221237e-03 |
-8.710019608717000e-03 |
1.000000000000000e-04 |
4.957631527524597e-13 |
PASS |
| Fy (H) (t=200 au) |
1.113556927888042e-16 |
5.933449656873000e-17 |
1.000000000000000e-04 |
5.202119622007418e-17 |
PASS |
| Fz (H) (t=200 au) |
4.530246916559524e-03 |
4.530246916387000e-03 |
1.000000000000000e-04 |
1.725243212180594e-13 |
PASS |