Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983907e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198390725236e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643767e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643767110840e-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) | -4.172861028743357e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874335627969e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004233e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004232995330e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165705e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316570505526e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098057e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098056869211e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240546e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824054650251e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929682e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929682393077e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299278e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299277661732e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558323e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455832330710e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233172e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233172436469e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619306465e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930646425925e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455767e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455766959459e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910796e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910796055345e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847663271e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766327030993e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980184e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980183516560e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770252e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770251856020e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081892e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081891978133e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040786897e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078689620855e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078556e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078555534423e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232874e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232873866318e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782916333e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291633307283e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384348e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384347605743e-06 | PASS |