Input 05-time_propagation.06-td_fast_md.inp

Commits > Commit f2d849ada5a655d1f6759e4d19e0c812b266e6fc > Run spack_foss-2023a_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -3.791009280177379e+01 -3.791009280177380e+01 1.900000000000000e-12 1.421085471520200e-14 PASS
Energy [step 5] -3.790974154516927e+01 -3.790974154516920e+01 2.000000000000000e-13 -7.105427357601002e-14 PASS
Energy [step 10] -3.790950309455626e+01 -3.790950309455620e+01 1.900000000000000e-12 -6.394884621840902e-14 PASS
Energy [step 15] -3.790933797735690e+01 -3.790933797735690e+01 1.900000000000000e-12 0.000000000000000e+00 PASS
Energy [step 20] -3.790917483206943e+01 -3.790917483206940e+01 1.900000000000000e-12 -2.842170943040401e-14 PASS
Forces [step 1] -1.422367890291154e-02 -1.422367890290800e-02 2.910000000000000e-14 -3.540570614468663e-15 PASS
Forces [step 5] -7.618874990413138e-03 -7.618874990413800e-03 2.500000000000000e-14 6.617970060851519e-16 PASS
Forces [step 10] -9.391687584812125e-03 -9.391687584811126e-03 2.300000000000000e-14 -9.992007221626409e-16 PASS
Forces [step 15] -1.049280232292293e-02 -1.049280232292293e-02 2.000000000000000e-14 -3.469446951953614e-18 PASS
Forces [step 20] -9.513371027086048e-03 -9.513371027100001e-03 4.760000000000000e-12 1.395238091728146e-14 PASS
Compare to other inputs