Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983608e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198360860237e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643765e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643764890394e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888308e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088830815728e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743531e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874353058471e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004236e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004236103954e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165417e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316541750749e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098070e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098070191888e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240384e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824038385484e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929683e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929683281255e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299309e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299308747977e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558194e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455819341100e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233167e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233167329444e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307818e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930781762111e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455844e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455843786892e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910666e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910665715162e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847664562e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766456149931e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980137e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980137331282e-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) | 2.388644100081991e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081991010027e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040787273e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078727257416e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078594e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078594170184e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232870e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232870313605e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782915038e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291503855278e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384424e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384423767043e-06 | PASS |