Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983778e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198377791138e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643756e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643756230654e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888282e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088828262215e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743455e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874345453443e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004245e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004245429828e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165569e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316556960805e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098057e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098056869211e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240408e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824040827974e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929699e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929698824377e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299278e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299277661732e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558358e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455835772401e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233193e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233192864573e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307505e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930750453822e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455820e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455819806075e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910728e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910727887652e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847663143e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766314263429e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980133e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980133334479e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770285e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770284940666e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081994e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081994562740e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040788033e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078803307693e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078639e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078638579105e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232888e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232888077173e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782916245e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291624536521e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384389e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384389128084e-06 | PASS |