Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983725e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198372517579e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643721e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643721147607e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888511e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088851132809e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743197e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874319640758e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004254e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004254533656e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165486e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316548634132e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098074e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098074410735e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240445e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824044491710e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929683e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929683503300e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299284e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299284101026e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558592e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455859198107e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233180e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233179985986e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307252e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930725140737e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455737e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455736761392e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910805e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910804937130e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847662793e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766279291403e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980136e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980135554925e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770245e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770244528548e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100082016e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040082016323112e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040787514e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078751349255e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078587e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078587286801e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232892e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232892518065e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782915689e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291568914347e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384439e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384439088120e-06 | PASS |