Input 10-dftbplus_verlet.01-water.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| x (O) (t=200 au) |
-1.439672294462581e-18 |
5.029474818285000e-15 |
1.000000000000000e-04 |
-5.030914490579462e-15 |
PASS |
| y (O) (t=200 au) |
-8.897112984625568e-18 |
-9.292331809823001e-18 |
1.000000000000000e-04 |
3.952188251974329e-19 |
PASS |
| z (O) (t=200 au) |
-3.468238009257151e-01 |
-3.468238009257000e-01 |
1.000000000000000e-04 |
-1.515454428613339e-14 |
PASS |
| x (H) (t=200 au) |
1.447837823412274e+00 |
1.447837823412000e+00 |
1.000000000000000e-04 |
2.737809978725636e-13 |
PASS |
| y (H) (t=200 au) |
1.530480779437531e-16 |
6.025029371038001e-17 |
1.000000000000000e-04 |
9.279778423337308e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166186505e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
1.505462421391712e-13 |
PASS |
| x (H) (t=200 au) |
-1.447837823412274e+00 |
-1.447837823412000e+00 |
1.000000000000000e-04 |
-2.737809978725636e-13 |
PASS |
| y (H) (t=200 au) |
-1.181020531078158e-17 |
8.726150915050000e-17 |
1.000000000000000e-04 |
-9.907171446128158e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166186505e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
1.505462421391712e-13 |
PASS |
| Fx (O) (t=200 au) |
-4.163336342344337e-17 |
5.599062880002000e-13 |
1.000000000000000e-04 |
-5.599479213636234e-13 |
PASS |
| Fy (O) (t=200 au) |
1.303200149267558e-16 |
-1.115290118012000e-16 |
1.000000000000000e-04 |
2.418490267279558e-16 |
PASS |
| Fz (O) (t=200 au) |
-9.060493832338840e-03 |
-9.060493832761000e-03 |
1.000000000000000e-04 |
4.221605703902398e-13 |
PASS |
| Fx (H) (t=200 au) |
8.710019608307140e-03 |
8.710019608157000e-03 |
1.000000000000000e-04 |
1.501403168457927e-13 |
PASS |
| Fy (H) (t=200 au) |
-1.644354260976919e-16 |
5.219451523246000e-17 |
1.000000000000000e-04 |
-2.166299413301519e-16 |
PASS |
| Fz (H) (t=200 au) |
4.530246916169545e-03 |
4.530246916375000e-03 |
1.000000000000000e-04 |
-2.054554443242651e-13 |
PASS |
| Fx (H) (t=200 au) |
-8.710019608307112e-03 |
-8.710019608717000e-03 |
1.000000000000000e-04 |
4.098874017977039e-13 |
PASS |
| Fy (H) (t=200 au) |
3.411541117093610e-17 |
5.933449656873000e-17 |
1.000000000000000e-04 |
-2.521908539779391e-17 |
PASS |
| Fz (H) (t=200 au) |
4.530246916169323e-03 |
4.530246916387000e-03 |
1.000000000000000e-04 |
-2.176774385742597e-13 |
PASS |