Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983982e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198398163730e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643739e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643738689130e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888139e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088813940338e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743521e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874352059270e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004210e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004209680646e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165504e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316550410489e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098123e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098122816459e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240416e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824041605130e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929666e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929665739731e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299317e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299316519538e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558643e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455864305133e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233171e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233171326246e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307851e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930785092781e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455775e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455774953065e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910717e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910717007466e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847664138e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766413739412e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980150e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980150209869e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770402e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770401736129e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081982e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081982128243e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040787777e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078777661541e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078626e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078626366652e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232972e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232972454123e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782914719e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291471991877e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384247e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384247241582e-06 | PASS |