Input 11-dftbplus_ehrenfest.01-benzene.inp

Commits > Commit 7368b0b20aad13e0ecfc3e36ba5b1a9f5c3d54b1 > Run spack_intel-2022a_serial_omp

Matches

Name Value Reference Precision Difference Status
y (C1) (t=400 au) 4.172860461983774e-01 4.172809400000000e-01 1.000000000000000e-04 5.106198377402560e-06 PASS
y (C2) (t=400 au) 1.362785690643720e+00 1.362777810000000e+00 1.000000000000000e-04 7.880643720259428e-06 PASS
y (C3) (t=400 au) 9.455131180888300e-01 9.455055999999999e-01 1.000000000000000e-04 7.518088830038572e-06 PASS
y (C4) (t=400 au) -4.172861028743332e-01 -4.172809800000000e-01 1.000000000000000e-04 -5.122874333185479e-06 PASS
y (C5) (t=400 au) -1.362785864004220e+00 -1.362777940000000e+00 1.000000000000000e-04 -7.924004220116743e-06 PASS
y (C6) (t=400 au) -9.455131153165309e-01 -9.455055999999999e-01 1.000000000000000e-04 -7.515316530981586e-06 PASS
z (C1) (t=400 au) 1.340363625098085e+00 1.340356350000000e+00 1.000000000000000e-04 7.275098085068876e-06 PASS
z (C2) (t=400 au) 3.126558438240545e-01 3.126510300000000e-01 1.000000000000000e-04 4.813824054539229e-06 PASS
z (C3) (t=400 au) -1.020052473929715e+00 -1.020043890000000e+00 1.000000000000000e-04 -8.583929714589544e-06 PASS
z (C4) (t=400 au) -1.325022533299300e+00 -1.325015210000000e+00 1.000000000000000e-04 -7.323299299644148e-06 PASS
z (C5) (t=400 au) -2.973146144557995e-01 -2.973097900000000e-01 1.000000000000000e-04 -4.824455799468108e-06 PASS
z (C6) (t=400 au) 1.035393735233142e+00 1.035385160000000e+00 1.000000000000000e-04 8.575233142238403e-06 PASS
y (H1) (t=400 au) 7.454913619307018e-01 7.454878900000000e-01 1.000000000000000e-04 3.471930701715031e-06 PASS
y (H2) (t=400 au) 2.434731949455766e+00 2.434725530000000e+00 1.000000000000000e-04 6.419455766071280e-06 PASS
y (H3) (t=400 au) 1.689234577910626e+00 1.689228840000000e+00 1.000000000000000e-04 5.737910625747134e-06 PASS
y (H4) (t=400 au) -7.454904847664166e-01 -7.454872700000000e-01 1.000000000000000e-04 -3.214766416514969e-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) -1.689233766770307e+00 -1.689228270000000e+00 1.000000000000000e-04 -5.496770306923082e-06 PASS
z (H1) (t=400 au) 2.388644100082011e+00 2.388638060000000e+00 1.000000000000000e-04 6.040082010994041e-06 PASS
z (H2) (t=400 au) 5.525290040789277e-01 5.525258600000000e-01 1.000000000000000e-04 3.144078927652671e-06 PASS
z (H3) (t=400 au) -1.828441781078720e+00 -1.828435580000000e+00 1.000000000000000e-04 -6.201078720291520e-06 PASS
z (H4) (t=400 au) -2.373301794232930e+00 -2.373296060000000e+00 1.000000000000000e-04 -5.734232930265648e-06 PASS
z (H5) (t=400 au) -5.371868782915384e-01 -5.371839899999999e-01 1.000000000000000e-04 -2.888291538494236e-06 PASS
z (H6) (t=400 au) 1.843783870384319e+00 1.843777430000000e+00 1.000000000000000e-04 6.440384318961989e-06 PASS
Compare to other inputs