Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit abc749737cc12a5b79d975879ed425be2e62065f > Run intel-2022a_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177381e+01 -3.791009280177380e+01 1.900000000000000e-12 -7.105427357601002e-15 PASS
Energy [step 5] -3.790974154516923e+01 -3.790974154516920e+01 2.000000000000000e-13 -2.842170943040401e-14 PASS
Energy [step 10] -3.790950309455614e+01 -3.790950309455620e+01 1.900000000000000e-12 6.394884621840902e-14 PASS
Energy [step 15] -3.790933797735687e+01 -3.790933797735690e+01 1.900000000000000e-12 2.842170943040401e-14 PASS
Energy [step 20] -3.790917483206937e+01 -3.790917483206940e+01 1.900000000000000e-12 2.842170943040401e-14 PASS
Forces [step 1] -1.422367890291909e-02 -1.422367890290800e-02 1.860000000000000e-14 -1.109008718191973e-14 PASS
Forces [step 5] -7.618874990422908e-03 -7.618874990413800e-03 1.590000000000000e-14 -9.108165610616226e-15 PASS
Forces [step 10] -9.391687584817676e-03 -9.391687584811126e-03 1.530000000000000e-14 -6.550315845288424e-15 PASS
Forces [step 15] -1.049280232294003e-02 -1.049280232292293e-02 1.910000000000000e-14 -1.710090402617936e-14 PASS
Forces [step 20] -9.513371027098261e-03 -9.513371027100001e-03 4.760000000000000e-12 1.739927646404738e-15 PASS
Compare to other inputs