Input 10-dftbplus_verlet.01-water.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_intel-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
x (O) (t=200 au) -4.733597774662083e-18 5.029474818285000e-15 1.000000000000000e-04 -5.034208416059662e-15 PASS
y (O) (t=200 au) -9.791944745403741e-18 -9.292331809823001e-18 1.000000000000000e-04 -4.996129355807401e-19 PASS
z (O) (t=200 au) -3.468238009256994e-01 -3.468238009257000e-01 1.000000000000000e-04 6.106226635438361e-16 PASS
x (H) (t=200 au) 1.447837823412401e+00 1.447837823412000e+00 1.000000000000000e-04 4.012346010995316e-13 PASS
y (H) (t=200 au) 4.114809919866403e-17 6.025029371038001e-17 1.000000000000000e-04 -1.910219451171598e-17 PASS
z (H) (t=200 au) 7.390503166185282e-01 7.390503166185000e-01 1.000000000000000e-04 2.819966482547898e-14 PASS
x (H) (t=200 au) -1.447837823412401e+00 -1.447837823412000e+00 1.000000000000000e-04 -4.012346010995316e-13 PASS
y (H) (t=200 au) 1.142948458521940e-16 8.726150915050000e-17 1.000000000000000e-04 2.703333670169401e-17 PASS
z (H) (t=200 au) 7.390503166185282e-01 7.390503166185000e-01 1.000000000000000e-04 2.819966482547898e-14 PASS
Fx (O) (t=200 au) -6.938893903907228e-17 5.599062880002000e-13 1.000000000000000e-04 -5.599756769392390e-13 PASS
Fy (O) (t=200 au) 4.870162798325865e-18 -1.115290118012000e-16 1.000000000000000e-04 1.163991745995259e-16 PASS
Fz (O) (t=200 au) -9.060493832018623e-03 -9.060493832761000e-03 1.000000000000000e-04 7.423766462677506e-13 PASS
Fx (H) (t=200 au) 8.710019608359237e-03 8.710019608157000e-03 1.000000000000000e-04 2.022375322763281e-13 PASS
Fy (H) (t=200 au) -5.968889905428751e-17 5.219451523246000e-17 1.000000000000000e-04 -1.118834142867475e-16 PASS
Fz (H) (t=200 au) 4.530246916009242e-03 4.530246916375000e-03 1.000000000000000e-04 -3.657577712923299e-13 PASS
Fx (H) (t=200 au) -8.710019608359182e-03 -8.710019608717000e-03 1.000000000000000e-04 3.578179419427840e-13 PASS
Fy (H) (t=200 au) 5.481873625596164e-17 5.933449656873000e-17 1.000000000000000e-04 -4.515760312768363e-18 PASS
Fz (H) (t=200 au) 4.530246916009353e-03 4.530246916387000e-03 1.000000000000000e-04 -3.776466986349369e-13 PASS
Compare to other inputs