Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983696e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198369575488e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643759e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643758451100e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888336e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088833702308e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743562e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874356167095e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004235e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004234549642e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165467e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316546746753e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098056e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098056425122e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240617e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824061700167e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929711e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929711480920e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299284e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299283878981e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558270e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455826946128e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233186e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233185981190e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307877e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930787646293e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455819e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455819361986e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910753e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910753200737e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847663748e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766374770583e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980219e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980219043697e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770320e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770319579625e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081951e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081951041998e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040787109e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078710826115e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078640e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078640355462e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232870e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232870313605e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782915785e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291578573288e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384403e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384403116894e-06 | PASS |