Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177394e+01 -3.791009280177380e+01 1.900000000000000e-12 -1.421085471520200e-13 PASS
Energy [step 5] -3.790974154516934e+01 -3.790974154516920e+01 2.000000000000000e-13 -1.421085471520200e-13 PASS
Energy [step 10] -3.790950309455621e+01 -3.790950309455620e+01 1.900000000000000e-12 -1.421085471520200e-14 PASS
Energy [step 15] -3.790933797735698e+01 -3.790933797735690e+01 1.900000000000000e-12 -8.526512829121202e-14 PASS
Energy [step 20] -3.790917483206946e+01 -3.790917483206940e+01 1.900000000000000e-12 -6.394884621840902e-14 PASS
Forces [step 1] -1.422367890291265e-02 -1.422367890290800e-02 2.910000000000000e-14 -4.650793639093820e-15 PASS
Forces [step 5] -7.618874990417579e-03 -7.618874990413800e-03 2.500000000000000e-14 -3.779095092415474e-15 PASS
Forces [step 10] -9.391687584813235e-03 -9.391687584811126e-03 2.300000000000000e-14 -2.109423746787797e-15 PASS
Forces [step 15] -1.049280232292693e-02 -1.049280232292293e-02 2.000000000000000e-14 -4.000272335602517e-15 PASS
Forces [step 20] -9.513371027084938e-03 -9.513371027100001e-03 4.760000000000000e-12 1.506260394190662e-14 PASS
Compare to other inputs