Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_intel-2023a_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177400e+01 -3.791009280177380e+01 1.900000000000000e-12 -1.989519660128281e-13 PASS
Energy [step 5] -3.790974154516928e+01 -3.790974154516920e+01 2.000000000000000e-13 -8.526512829121202e-14 PASS
Energy [step 10] -3.790950309455627e+01 -3.790950309455620e+01 1.900000000000000e-12 -7.105427357601002e-14 PASS
Energy [step 15] -3.790933797735683e+01 -3.790933797735690e+01 1.900000000000000e-12 7.105427357601002e-14 PASS
Energy [step 20] -3.790917483206918e+01 -3.790917483206940e+01 1.900000000000000e-12 2.131628207280301e-13 PASS
Forces [step 1] -1.422367890292109e-02 -1.422367890290800e-02 2.910000000000000e-14 -1.308848862624501e-14 PASS
Forces [step 5] -7.618874990424462e-03 -7.618874990413800e-03 2.500000000000000e-14 -1.066247784509144e-14 PASS
Forces [step 10] -9.391687584816344e-03 -9.391687584811126e-03 2.300000000000000e-14 -5.218048215738236e-15 PASS
Forces [step 15] -1.049280232293959e-02 -1.049280232292293e-02 2.000000000000000e-14 -1.665681481632930e-14 PASS
Forces [step 20] -9.513371027096262e-03 -9.513371027100001e-03 4.760000000000000e-12 3.738329090730019e-15 PASS
Compare to other inputs