Input 10-dftbplus_verlet.01-water.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| x (O) (t=200 au) |
4.386706938992400e-15 |
5.029474818285000e-15 |
1.000000000000000e-04 |
-6.427678792925996e-16 |
PASS |
| y (O) (t=200 au) |
-4.296896512235347e-18 |
-9.292331809823001e-18 |
1.000000000000000e-04 |
4.995435297587653e-18 |
PASS |
| z (O) (t=200 au) |
-3.468238009257065e-01 |
-3.468238009257000e-01 |
1.000000000000000e-04 |
-6.494804694057166e-15 |
PASS |
| x (H) (t=200 au) |
1.447837823412279e+00 |
1.447837823412000e+00 |
1.000000000000000e-04 |
2.786659791809143e-13 |
PASS |
| y (H) (t=200 au) |
-7.783543262852876e-18 |
6.025029371038001e-17 |
1.000000000000000e-04 |
-6.803383697323288e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166185343e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
3.430589146091734e-14 |
PASS |
| x (H) (t=200 au) |
-1.447837823412349e+00 |
-1.447837823412000e+00 |
1.000000000000000e-04 |
-3.486100297322992e-13 |
PASS |
| y (H) (t=200 au) |
7.599494210210193e-17 |
8.726150915050000e-17 |
1.000000000000000e-04 |
-1.126656704839807e-17 |
PASS |
| z (H) (t=200 au) |
7.390503166186271e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
1.271205363195804e-13 |
PASS |
| Fx (O) (t=200 au) |
-2.509034646713815e-13 |
5.599062880002000e-13 |
1.000000000000000e-04 |
-8.108097526715814e-13 |
PASS |
| Fy (O) (t=200 au) |
1.003854820155484e-17 |
-1.115290118012000e-16 |
1.000000000000000e-04 |
1.215675600027548e-16 |
PASS |
| Fz (O) (t=200 au) |
-9.060493831504063e-03 |
-9.060493832761000e-03 |
1.000000000000000e-04 |
1.256937262605895e-12 |
PASS |
| Fx (H) (t=200 au) |
8.710019608518055e-03 |
8.710019608157000e-03 |
1.000000000000000e-04 |
3.610549359489568e-13 |
PASS |
| Fy (H) (t=200 au) |
-6.882971805300210e-17 |
5.219451523246000e-17 |
1.000000000000000e-04 |
-1.210242332854621e-16 |
PASS |
| Fz (H) (t=200 au) |
4.530246915812677e-03 |
4.530246916375000e-03 |
1.000000000000000e-04 |
-5.623227578022139e-13 |
PASS |
| Fx (H) (t=200 au) |
-8.710019608267172e-03 |
-8.710019608717000e-03 |
1.000000000000000e-04 |
4.498276751085939e-13 |
PASS |
| Fy (H) (t=200 au) |
5.879116985144726e-17 |
5.933449656873000e-17 |
1.000000000000000e-04 |
-5.433267172827409e-19 |
PASS |
| Fz (H) (t=200 au) |
4.530246915691399e-03 |
4.530246916387000e-03 |
1.000000000000000e-04 |
-6.956006950997740e-13 |
PASS |