Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run intel_omp_autotools: [intel2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983774e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198377402560e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643720e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643720259428e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888300e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088830038572e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743332e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874333185479e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004220e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004220116743e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165309e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316530981586e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098085e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098085068876e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240545e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824054539229e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929715e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929714589544e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299300e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299299644148e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144557995e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455799468108e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233142e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233142238403e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307018e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930701715031e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455766e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455766071280e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910626e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910625747134e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847664166e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766416514969e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980150e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980150209869e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770307e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770306923082e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100082011e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040082010994041e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040789277e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078927652671e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078720e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078720291520e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232930e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232930265648e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782915384e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291538494236e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384319e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384318961989e-06 | PASS |