Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 4734601181c172f8af4ddcf257c21a40c36073a9 >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983844e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198384396965e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643733e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643732471881e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888257e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088825708702e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743560e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874355945051e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004213e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004213455405e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165492e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316549300266e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098067e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098067305308e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240503e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824050320381e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929705e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929705263671e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299283e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299282546714e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558478e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455847762810e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233174e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233174434871e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619306649e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930664855627e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455849e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455848671873e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910670e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910669711965e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847663242e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766324144414e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980199e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980198615593e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770246e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770245860816e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081966e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081965696942e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040788572e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078857153509e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078719e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078719181297e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232896e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232896514868e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782914022e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291402269871e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384464e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384463513027e-06 | PASS |