Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983717e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198371684911e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643781e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643781099650e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888057e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088805724688e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743565e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874356444651e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004211e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004210568825e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165499e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316549966400e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098048e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098047765383e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240574e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824057425808e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929686e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929685723746e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299290e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299290318275e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558473e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455847263209e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233182e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233181762343e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619306996e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930699605608e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455824e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455823802878e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910674e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910673930813e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847664359e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766435832850e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980194e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980193730612e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770343e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770343116353e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081924e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081923952556e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040788646e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078864592004e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078662e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078662115833e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232857e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232857435018e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782914204e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291420477529e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384363e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384363370910e-06 | PASS |