Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177374e+01 -3.791009280177380e+01 1.900000000000000e-12 6.394884621840902e-14 PASS
Energy [step 5] -3.790974154516923e+01 -3.790974154516920e+01 2.000000000000000e-13 -2.842170943040401e-14 PASS
Energy [step 10] -3.790950309455604e+01 -3.790950309455620e+01 1.900000000000000e-12 1.634248292248230e-13 PASS
Energy [step 15] -3.790933797735688e+01 -3.790933797735690e+01 1.900000000000000e-12 2.131628207280301e-14 PASS
Energy [step 20] -3.790917483206934e+01 -3.790917483206940e+01 1.900000000000000e-12 5.684341886080801e-14 PASS
Forces [step 1] -1.422367890292020e-02 -1.422367890290800e-02 2.910000000000000e-14 -1.220031020654488e-14 PASS
Forces [step 5] -7.618874990427571e-03 -7.618874990413800e-03 2.500000000000000e-14 -1.377110231404188e-14 PASS
Forces [step 10] -9.391687584824782e-03 -9.391687584811126e-03 2.300000000000000e-14 -1.365574320288943e-14 PASS
Forces [step 15] -1.049280232293670e-02 -1.049280232292293e-02 2.000000000000000e-14 -1.377023495230389e-14 PASS
Forces [step 20] -9.513371027096706e-03 -9.513371027100001e-03 4.760000000000000e-12 3.294239880879957e-15 PASS
Compare to other inputs