Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit 4eed2c655b9f478fca43a397c5feb863f7436add > Run spack_foss-2022a_serial_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177389e+01 -3.791009280177380e+01 1.900000000000000e-12 -9.237055564881302e-14 PASS
Energy [step 5] -3.790974154516928e+01 -3.790974154516920e+01 2.000000000000000e-13 -8.526512829121202e-14 PASS
Energy [step 10] -3.790950309455624e+01 -3.790950309455620e+01 1.900000000000000e-12 -3.552713678800501e-14 PASS
Energy [step 15] -3.790933797735702e+01 -3.790933797735690e+01 1.900000000000000e-12 -1.207922650792170e-13 PASS
Energy [step 20] -3.790917483206949e+01 -3.790917483206940e+01 1.900000000000000e-12 -9.237055564881302e-14 PASS
Forces [step 1] -1.422367890291132e-02 -1.422367890290800e-02 2.910000000000000e-14 -3.318526009543632e-15 PASS
Forces [step 5] -7.618874990413360e-03 -7.618874990413800e-03 2.500000000000000e-14 4.397524011601206e-16 PASS
Forces [step 10] -9.391687584813013e-03 -9.391687584811126e-03 2.300000000000000e-14 -1.887379141862766e-15 PASS
Forces [step 15] -1.049280232292538e-02 -1.049280232292293e-02 2.000000000000000e-14 -2.445960101127298e-15 PASS
Forces [step 20] -9.513371027086714e-03 -9.513371027100001e-03 4.760000000000000e-12 1.328624710250637e-14 PASS
Compare to other inputs