Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_omp_autotools: [foss2023a-serial]
Matches
Name | Value | Reference | Precision | Difference | Status |
y (C1) (t=400 au) | 4.172860461983863e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198386284344e-06 | PASS |
y (C2) (t=400 au) | 1.362785690643748e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643747792959e-06 | PASS |
y (C3) (t=400 au) | 9.455131180888136e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088813607271e-06 | PASS |
y (C4) (t=400 au) | -4.172861028743511e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874351115581e-06 | PASS |
y (C5) (t=400 au) | -1.362785864004222e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004222115144e-06 | PASS |
y (C6) (t=400 au) | -9.455131153165643e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316564399299e-06 | PASS |
z (C1) (t=400 au) | 1.340363625098055e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098054648765e-06 | PASS |
z (C2) (t=400 au) | 3.126558438240427e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824042659842e-06 | PASS |
z (C3) (t=400 au) | -1.020052473929672e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929672179025e-06 | PASS |
z (C4) (t=400 au) | -1.325022533299284e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299284323070e-06 | PASS |
z (C5) (t=400 au) | -2.973146144558618e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455861807131e-06 | PASS |
z (C6) (t=400 au) | 1.035393735233177e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233176877362e-06 | PASS |
y (H1) (t=400 au) | 7.454913619307406e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930740572837e-06 | PASS |
y (H2) (t=400 au) | 2.434731949455810e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455810036112e-06 | PASS |
y (H3) (t=400 au) | 1.689234577910726e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910726333340e-06 | PASS |
y (H4) (t=400 au) | -7.454904847663268e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766326808949e-06 | PASS |
y (H5) (t=400 au) | -2.434730919980153e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980152430315e-06 | PASS |
y (H6) (t=400 au) | -1.689233766770206e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770206114832e-06 | PASS |
z (H1) (t=400 au) | 2.388644100081958e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081957703336e-06 | PASS |
z (H2) (t=400 au) | 5.525290040788721e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078872030498e-06 | PASS |
z (H3) (t=400 au) | -1.828441781078655e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078655010406e-06 | PASS |
z (H4) (t=400 au) | -2.373301794232875e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232875198586e-06 | PASS |
z (H5) (t=400 au) | -5.371868782914325e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291432578960e-06 | PASS |
z (H6) (t=400 au) | 1.843783870384422e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384422434775e-06 | PASS |