Input 10-dftbplus_verlet.01-water.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
x (O) (t=200 au) 4.685196397100306e-18 5.029474818285000e-15 1.000000000000000e-04 -5.024789621887900e-15 PASS
y (O) (t=200 au) -1.819701576360020e-18 -9.292331809823001e-18 1.000000000000000e-04 7.472630233462980e-18 PASS
z (O) (t=200 au) -3.468238009257343e-01 -3.468238009257000e-01 1.000000000000000e-04 -3.436140261214859e-14 PASS
x (H) (t=200 au) 1.447837823412083e+00 1.447837823412000e+00 1.000000000000000e-04 8.304468224196171e-14 PASS
y (H) (t=200 au) -2.968593140018426e-16 6.025029371038001e-17 1.000000000000000e-04 -3.571096077122226e-16 PASS
z (H) (t=200 au) 7.390503166188021e-01 7.390503166185000e-01 1.000000000000000e-04 3.020916850005051e-13 PASS
x (H) (t=200 au) -1.447837823412083e+00 -1.447837823412000e+00 1.000000000000000e-04 -8.304468224196171e-14 PASS
y (H) (t=200 au) 3.257463001417368e-16 8.726150915050000e-17 1.000000000000000e-04 2.384847909912368e-16 PASS
z (H) (t=200 au) 7.390503166188021e-01 7.390503166185000e-01 1.000000000000000e-04 3.020916850005051e-13 PASS
Fx (O) (t=200 au) 5.657189633811774e-17 5.599062880002000e-13 1.000000000000000e-04 -5.598497161038619e-13 PASS
Fy (O) (t=200 au) 6.834954152972877e-17 -1.115290118012000e-16 1.000000000000000e-04 1.798785533309288e-16 PASS
Fz (O) (t=200 au) -9.060493833119160e-03 -9.060493832761000e-03 1.000000000000000e-04 -3.581596824675515e-13 PASS
Fx (H) (t=200 au) 8.710019608221153e-03 8.710019608157000e-03 1.000000000000000e-04 6.415354358857428e-14 PASS
Fy (H) (t=200 au) -1.797052343185330e-16 5.219451523246000e-17 1.000000000000000e-04 -2.318997495509930e-16 PASS
Fz (H) (t=200 au) 4.530246916559622e-03 4.530246916375000e-03 1.000000000000000e-04 1.846214153777836e-13 PASS
Fx (H) (t=200 au) -8.710019608221237e-03 -8.710019608717000e-03 1.000000000000000e-04 4.957631527524597e-13 PASS
Fy (H) (t=200 au) 1.113556927888042e-16 5.933449656873000e-17 1.000000000000000e-04 5.202119622007418e-17 PASS
Fz (H) (t=200 au) 4.530246916559524e-03 4.530246916387000e-03 1.000000000000000e-04 1.725243212180594e-13 PASS
Compare to other inputs