Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177373e+01 -3.791009280177380e+01 1.900000000000000e-12 7.105427357601002e-14 PASS
Energy [step 5] -3.790974154516923e+01 -3.790974154516920e+01 2.000000000000000e-13 -2.842170943040401e-14 PASS
Energy [step 10] -3.790950309455609e+01 -3.790950309455620e+01 1.900000000000000e-12 1.136868377216160e-13 PASS
Energy [step 15] -3.790933797735687e+01 -3.790933797735690e+01 1.900000000000000e-12 2.842170943040401e-14 PASS
Energy [step 20] -3.790917483206934e+01 -3.790917483206940e+01 1.900000000000000e-12 5.684341886080801e-14 PASS
Forces [step 1] -1.422367890291931e-02 -1.422367890290800e-02 2.910000000000000e-14 -1.131213178684476e-14 PASS
Forces [step 5] -7.618874990430013e-03 -7.618874990413800e-03 2.500000000000000e-14 -1.621359296821723e-14 PASS
Forces [step 10] -9.391687584825448e-03 -9.391687584811126e-03 2.300000000000000e-14 -1.432187701766452e-14 PASS
Forces [step 15] -1.049280232293603e-02 -1.049280232292293e-02 2.000000000000000e-14 -1.310410113752880e-14 PASS
Forces [step 20] -9.513371027095374e-03 -9.513371027100001e-03 4.760000000000000e-12 4.626507510430145e-15 PASS
Compare to other inputs