Input 11-dftbplus_ehrenfest.01-benzene.inp

Commits > Commit 85779d3dd9ec6e18544835020e079bae8c405b87 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
y (C1) (t=400 au) 4.172860461983814e-01 4.172809400000000e-01 1.000000000000000e-04 5.106198381399363e-06 PASS
y (C2) (t=400 au) 1.362785690643777e+00 1.362777810000000e+00 1.000000000000000e-04 7.880643776658758e-06 PASS
y (C3) (t=400 au) 9.455131180888207e-01 9.455055999999999e-01 1.000000000000000e-04 7.518088820712698e-06 PASS
y (C4) (t=400 au) -4.172861028743592e-01 -4.172809800000000e-01 1.000000000000000e-04 -5.122874359220209e-06 PASS
y (C5) (t=400 au) -1.362785864004234e+00 -1.362777940000000e+00 1.000000000000000e-04 -7.924004233883508e-06 PASS
y (C6) (t=400 au) -9.455131153165472e-01 -9.455055999999999e-01 1.000000000000000e-04 -7.515316547301865e-06 PASS
z (C1) (t=400 au) 1.340363625098091e+00 1.340356350000000e+00 1.000000000000000e-04 7.275098090842036e-06 PASS
z (C2) (t=400 au) 3.126558438240670e-01 3.126510300000000e-01 1.000000000000000e-04 4.813824066973726e-06 PASS
z (C3) (t=400 au) -1.020052473929666e+00 -1.020043890000000e+00 1.000000000000000e-04 -8.583929666405865e-06 PASS
z (C4) (t=400 au) -1.325022533299299e+00 -1.325015210000000e+00 1.000000000000000e-04 -7.323299298533925e-06 PASS
z (C5) (t=400 au) -2.973146144558229e-01 -2.973097900000000e-01 1.000000000000000e-04 -4.824455822893814e-06 PASS
z (C6) (t=400 au) 1.035393735233148e+00 1.035385160000000e+00 1.000000000000000e-04 8.575233148011563e-06 PASS
y (H1) (t=400 au) 7.454913619306960e-01 7.454878900000000e-01 1.000000000000000e-04 3.471930695941872e-06 PASS
y (H2) (t=400 au) 2.434731949455751e+00 2.434725530000000e+00 1.000000000000000e-04 6.419455750972247e-06 PASS
y (H3) (t=400 au) 1.689234577910702e+00 1.689228840000000e+00 1.000000000000000e-04 5.737910701908433e-06 PASS
y (H4) (t=400 au) -7.454904847664098e-01 -7.454872700000000e-01 1.000000000000000e-04 -3.214766409742609e-06 PASS
y (H5) (t=400 au) -2.434730919980153e+00 -2.434724800000000e+00 1.000000000000000e-04 -6.119980153318494e-06 PASS
y (H6) (t=400 au) -1.689233766770214e+00 -1.689228270000000e+00 1.000000000000000e-04 -5.496770214330482e-06 PASS
z (H1) (t=400 au) 2.388644100081914e+00 2.388638060000000e+00 1.000000000000000e-04 6.040081914182593e-06 PASS
z (H2) (t=400 au) 5.525290040786842e-01 5.525258600000000e-01 1.000000000000000e-04 3.144078684180762e-06 PASS
z (H3) (t=400 au) -1.828441781078744e+00 -1.828435580000000e+00 1.000000000000000e-04 -6.201078743606203e-06 PASS
z (H4) (t=400 au) -2.373301794232943e+00 -2.373296060000000e+00 1.000000000000000e-04 -5.734232942700146e-06 PASS
z (H5) (t=400 au) -5.371868782916863e-01 -5.371839899999999e-01 1.000000000000000e-04 -2.888291686375943e-06 PASS
z (H6) (t=400 au) 1.843783870384335e+00 1.843777430000000e+00 1.000000000000000e-04 6.440384334505111e-06 PASS
Compare to other inputs