Input 10-dftbplus_verlet.01-water.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| x (O) (t=200 au) |
6.782415470824212e-15 |
5.029474818285000e-15 |
1.000000000000000e-04 |
1.752940652539213e-15 |
PASS |
| y (O) (t=200 au) |
-1.227513511025151e-17 |
-9.292331809823001e-18 |
1.000000000000000e-04 |
-2.982803300428505e-18 |
PASS |
| z (O) (t=200 au) |
-3.468238009257358e-01 |
-3.468238009257000e-01 |
1.000000000000000e-04 |
-3.580469254416130e-14 |
PASS |
| x (H) (t=200 au) |
1.447837823411971e+00 |
1.447837823412000e+00 |
1.000000000000000e-04 |
-2.886579864025407e-14 |
PASS |
| y (H) (t=200 au) |
1.278684142548552e-16 |
6.025029371038001e-17 |
1.000000000000000e-04 |
6.761812054447516e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166188875e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
3.875788578966421e-13 |
PASS |
| x (H) (t=200 au) |
-1.447837823412079e+00 |
-1.447837823412000e+00 |
1.000000000000000e-04 |
-7.926992395823618e-14 |
PASS |
| y (H) (t=200 au) |
6.699411837231516e-17 |
8.726150915050000e-17 |
1.000000000000000e-04 |
-2.026739077818484e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166187334e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
2.334799020786704e-13 |
PASS |
| Fx (O) (t=200 au) |
2.342222764302094e-13 |
5.599062880002000e-13 |
1.000000000000000e-04 |
-3.256840115699906e-13 |
PASS |
| Fy (O) (t=200 au) |
-7.126728967032094e-17 |
-1.115290118012000e-16 |
1.000000000000000e-04 |
4.026172213087906e-17 |
PASS |
| Fz (O) (t=200 au) |
-9.060493832599686e-03 |
-9.060493832761000e-03 |
1.000000000000000e-04 |
1.613136707545593e-13 |
PASS |
| Fx (H) (t=200 au) |
8.710019608402342e-03 |
8.710019608157000e-03 |
1.000000000000000e-04 |
2.453419412073998e-13 |
PASS |
| Fy (H) (t=200 au) |
1.416849390364826e-16 |
5.219451523246000e-17 |
1.000000000000000e-04 |
8.949042380402265e-17 |
PASS |
| Fz (H) (t=200 au) |
4.530246916597411e-03 |
4.530246916375000e-03 |
1.000000000000000e-04 |
2.224106315784624e-13 |
PASS |
| Fx (H) (t=200 au) |
-8.710019608636571e-03 |
-8.710019608717000e-03 |
1.000000000000000e-04 |
8.042871924018868e-14 |
PASS |
| Fy (H) (t=200 au) |
-7.041764936616172e-17 |
5.933449656873000e-17 |
1.000000000000000e-04 |
-1.297521459348917e-16 |
PASS |
| Fz (H) (t=200 au) |
4.530246916002248e-03 |
4.530246916387000e-03 |
1.000000000000000e-04 |
-3.847521259925379e-13 |
PASS |