Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run spack_foss-2022a_serial_debug

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744460e+01 -3.744578235744385e+01 3.740000000000000e-12 -7.531752999057062e-13 PASS
Benzene Energy [step 20] -3.744565218087148e+01 -3.744565218087023e+01 3.740000000000000e-12 -1.243449787580175e-12 PASS
Benzene Multipoles [step 0] 7.659138334358420e-15 0.000000000000000e+00 2.540000000000000e-14 7.659138334358420e-15 PASS
Benzene Multipoles [step 20] -2.094351791077044e-02 -2.094351791077764e-02 1.000000000000000e-12 7.199102425303749e-15 PASS
Tot. Maxwell energy [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Tot. Maxwell energy [step 300] 1.401398408996545e-06 1.401398408996486e-06 1.000000000000000e-12 5.886878983417387e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344663817958250e-05 9.344663817885250e-05 8.479999999999999e-12 7.300068752616462e-16 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.955589798195380e-07 -2.955589798195430e-07 8.479999999999999e-12 5.029258124322408e-21 PASS
Compare to other inputs