Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983716e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198371629400e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643768e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643767554929e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888060e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088806057754e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743716e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874371599195e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004203e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004203019308e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165464e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316546413686e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098045e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098045322892e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240692e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824069194172e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929687e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929687056013e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299309e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299308747977e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558426e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455842600273e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233192e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233191754350e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619306780e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930677956259e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455882e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455881534475e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910655e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910654834977e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847664214e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766421399951e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980085e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980084928756e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770263e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770262736206e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081923e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081923064378e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040788440e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078843941855e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078651e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078650569514e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232901e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232900955760e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782915025e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291502523010e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384396e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384395567378e-06 | PASS |