Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983912e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198391169325e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643759e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643759339279e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888069e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088806945933e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743540e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874354002160e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004238e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004237880311e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165438e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316543860173e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098064e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098063530550e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240581e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824058091942e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929689e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929689498504e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299302e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299301420505e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558306e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455830554353e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233167e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233167551488e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307487e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930748677465e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455809e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455809147934e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910760e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910760306164e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847664158e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766415737813e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980163e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980162644367e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770212e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770211443902e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081975e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081975466904e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040788101e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078810080053e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078559e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078558865092e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232913e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232913390258e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782915944e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291594449477e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384422e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384422212730e-06 | PASS |