Input 10-dftbplus_verlet.01-water.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| x (O) (t=200 au) |
-4.733597774662083e-18 |
5.029474818285000e-15 |
1.000000000000000e-04 |
-5.034208416059662e-15 |
PASS |
| y (O) (t=200 au) |
-9.791944745403741e-18 |
-9.292331809823001e-18 |
1.000000000000000e-04 |
-4.996129355807401e-19 |
PASS |
| z (O) (t=200 au) |
-3.468238009256994e-01 |
-3.468238009257000e-01 |
1.000000000000000e-04 |
6.106226635438361e-16 |
PASS |
| x (H) (t=200 au) |
1.447837823412401e+00 |
1.447837823412000e+00 |
1.000000000000000e-04 |
4.012346010995316e-13 |
PASS |
| y (H) (t=200 au) |
4.114809919866403e-17 |
6.025029371038001e-17 |
1.000000000000000e-04 |
-1.910219451171598e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166185282e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
2.819966482547898e-14 |
PASS |
| x (H) (t=200 au) |
-1.447837823412401e+00 |
-1.447837823412000e+00 |
1.000000000000000e-04 |
-4.012346010995316e-13 |
PASS |
| y (H) (t=200 au) |
1.142948458521940e-16 |
8.726150915050000e-17 |
1.000000000000000e-04 |
2.703333670169401e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166185282e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
2.819966482547898e-14 |
PASS |
| Fx (O) (t=200 au) |
-6.938893903907228e-17 |
5.599062880002000e-13 |
1.000000000000000e-04 |
-5.599756769392390e-13 |
PASS |
| Fy (O) (t=200 au) |
4.870162798325865e-18 |
-1.115290118012000e-16 |
1.000000000000000e-04 |
1.163991745995259e-16 |
PASS |
| Fz (O) (t=200 au) |
-9.060493832018623e-03 |
-9.060493832761000e-03 |
1.000000000000000e-04 |
7.423766462677506e-13 |
PASS |
| Fx (H) (t=200 au) |
8.710019608359237e-03 |
8.710019608157000e-03 |
1.000000000000000e-04 |
2.022375322763281e-13 |
PASS |
| Fy (H) (t=200 au) |
-5.968889905428751e-17 |
5.219451523246000e-17 |
1.000000000000000e-04 |
-1.118834142867475e-16 |
PASS |
| Fz (H) (t=200 au) |
4.530246916009242e-03 |
4.530246916375000e-03 |
1.000000000000000e-04 |
-3.657577712923299e-13 |
PASS |
| Fx (H) (t=200 au) |
-8.710019608359182e-03 |
-8.710019608717000e-03 |
1.000000000000000e-04 |
3.578179419427840e-13 |
PASS |
| Fy (H) (t=200 au) |
5.481873625596164e-17 |
5.933449656873000e-17 |
1.000000000000000e-04 |
-4.515760312768363e-18 |
PASS |
| Fz (H) (t=200 au) |
4.530246916009353e-03 |
4.530246916387000e-03 |
1.000000000000000e-04 |
-3.776466986349369e-13 |
PASS |