Input 10-dftbplus_verlet.01-water.inp

Commits > Commit c18e6529b073b7f96582e125ea28d09e3ac5067c > Run spack_foss-2023a_serial_opt

Matches

Name Value Reference Precision Difference Status
x (O) (t=200 au) -1.439672294462581e-18 5.029474818285000e-15 1.000000000000000e-04 -5.030914490579462e-15 PASS
y (O) (t=200 au) -8.897112984625568e-18 -9.292331809823001e-18 1.000000000000000e-04 3.952188251974329e-19 PASS
z (O) (t=200 au) -3.468238009257151e-01 -3.468238009257000e-01 1.000000000000000e-04 -1.515454428613339e-14 PASS
x (H) (t=200 au) 1.447837823412274e+00 1.447837823412000e+00 1.000000000000000e-04 2.737809978725636e-13 PASS
y (H) (t=200 au) 1.530480779437531e-16 6.025029371038001e-17 1.000000000000000e-04 9.279778423337308e-17 PASS
z (H) (t=200 au) 7.390503166186505e-01 7.390503166185000e-01 1.000000000000000e-04 1.505462421391712e-13 PASS
x (H) (t=200 au) -1.447837823412274e+00 -1.447837823412000e+00 1.000000000000000e-04 -2.737809978725636e-13 PASS
y (H) (t=200 au) -1.181020531078158e-17 8.726150915050000e-17 1.000000000000000e-04 -9.907171446128158e-17 PASS
z (H) (t=200 au) 7.390503166186505e-01 7.390503166185000e-01 1.000000000000000e-04 1.505462421391712e-13 PASS
Fx (O) (t=200 au) -4.163336342344337e-17 5.599062880002000e-13 1.000000000000000e-04 -5.599479213636234e-13 PASS
Fy (O) (t=200 au) 1.303200149267558e-16 -1.115290118012000e-16 1.000000000000000e-04 2.418490267279558e-16 PASS
Fz (O) (t=200 au) -9.060493832338840e-03 -9.060493832761000e-03 1.000000000000000e-04 4.221605703902398e-13 PASS
Fx (H) (t=200 au) 8.710019608307140e-03 8.710019608157000e-03 1.000000000000000e-04 1.501403168457927e-13 PASS
Fy (H) (t=200 au) -1.644354260976919e-16 5.219451523246000e-17 1.000000000000000e-04 -2.166299413301519e-16 PASS
Fz (H) (t=200 au) 4.530246916169545e-03 4.530246916375000e-03 1.000000000000000e-04 -2.054554443242651e-13 PASS
Fx (H) (t=200 au) -8.710019608307112e-03 -8.710019608717000e-03 1.000000000000000e-04 4.098874017977039e-13 PASS
Fy (H) (t=200 au) 3.411541117093610e-17 5.933449656873000e-17 1.000000000000000e-04 -2.521908539779391e-17 PASS
Fz (H) (t=200 au) 4.530246916169323e-03 4.530246916387000e-03 1.000000000000000e-04 -2.176774385742597e-13 PASS
Compare to other inputs