Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 368be28936f76d73ed8ffdbffb2589aae6837ea5 >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983797e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198379734028e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643763e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643763336082e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888253e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088825375635e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743560e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874355945051e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004204e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004204129531e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165633e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316563400098e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098059e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098059311702e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240549e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824054927807e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929701e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929701488913e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299277e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299276551509e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558689e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455868857047e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233197e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233196639331e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307100e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930709930682e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455762e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455762074477e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910697e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910697023452e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847665451e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766545078795e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980159e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980159091654e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770256e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770256074868e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081974e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081973690548e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040788421e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078842054476e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078660e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078659673342e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232821e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232821463792e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782915344e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291534497434e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384410e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384410444366e-06 | PASS |