Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983687e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198368687309e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643770e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643769553330e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888278e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088827818126e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743582e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874358165497e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004213e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004213011315e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165504e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316550410489e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098069e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098069525754e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240447e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824044658244e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929704e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929704375493e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299272e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299271666528e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558353e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455835272801e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233178e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233178209629e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619306237e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930623666353e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455764e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455764294923e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910720e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910719672001e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847664802e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766480130749e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980077e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980076935150e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770325e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770324464606e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081975e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081975022815e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040787946e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078794536931e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078692e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078691647766e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232889e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232889409441e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782916294e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291629421502e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384408e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384407557787e-06 | PASS |