Input 10-dftbplus_verlet.01-water.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| x (O) (t=200 au) |
1.469238680920832e-14 |
5.029474818285000e-15 |
1.000000000000000e-04 |
9.662911990923322e-15 |
PASS |
| y (O) (t=200 au) |
-1.506446330189515e-17 |
-9.292331809823001e-18 |
1.000000000000000e-04 |
-5.772131492072154e-18 |
PASS |
| z (O) (t=200 au) |
-3.468238009257208e-01 |
-3.468238009257000e-01 |
1.000000000000000e-04 |
-2.087219286295294e-14 |
PASS |
| x (H) (t=200 au) |
1.447837823412108e+00 |
1.447837823412000e+00 |
1.000000000000000e-04 |
1.079136779935652e-13 |
PASS |
| y (H) (t=200 au) |
2.959060942515937e-16 |
6.025029371038001e-17 |
1.000000000000000e-04 |
2.356558005412137e-16 |
PASS |
| z (H) (t=200 au) |
7.390503166187392e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
2.392530618067212e-13 |
PASS |
| x (H) (t=200 au) |
-1.447837823412341e+00 |
-1.447837823412000e+00 |
1.000000000000000e-04 |
-3.415046023746982e-13 |
PASS |
| y (H) (t=200 au) |
-5.676416666296894e-17 |
8.726150915050000e-17 |
1.000000000000000e-04 |
-1.440256758134689e-16 |
PASS |
| z (H) (t=200 au) |
7.390503166186496e-01 |
7.390503166185000e-01 |
1.000000000000000e-04 |
1.496580637194711e-13 |
PASS |
| Fx (O) (t=200 au) |
-6.015327125297176e-13 |
5.599062880002000e-13 |
1.000000000000000e-04 |
-1.161439000529918e-12 |
PASS |
| Fy (O) (t=200 au) |
-2.521131281091021e-16 |
-1.115290118012000e-16 |
1.000000000000000e-04 |
-1.405841163079021e-16 |
PASS |
| Fz (O) (t=200 au) |
-9.060493833004946e-03 |
-9.060493832761000e-03 |
1.000000000000000e-04 |
-2.439454888092385e-13 |
PASS |
| Fx (H) (t=200 au) |
8.710019608479669e-03 |
8.710019608157000e-03 |
1.000000000000000e-04 |
3.226689748725420e-13 |
PASS |
| Fy (H) (t=200 au) |
2.061509713657518e-16 |
5.219451523246000e-17 |
1.000000000000000e-04 |
1.539564561332918e-16 |
PASS |
| Fz (H) (t=200 au) |
4.530246916305214e-03 |
4.530246916375000e-03 |
1.000000000000000e-04 |
-6.978619071507097e-14 |
PASS |
| Fx (H) (t=200 au) |
-8.710019607878122e-03 |
-8.710019608717000e-03 |
1.000000000000000e-04 |
8.388775785128644e-13 |
PASS |
| Fy (H) (t=200 au) |
4.596215674335031e-17 |
5.933449656873000e-17 |
1.000000000000000e-04 |
-1.337233982537969e-17 |
PASS |
| Fz (H) (t=200 au) |
4.530246916699732e-03 |
4.530246916387000e-03 |
1.000000000000000e-04 |
3.127316114404088e-13 |
PASS |