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

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744503e+01 -3.744578235744385e+01 3.740000000000000e-12 -1.179500941361766e-12 PASS
Benzene Energy [step 20] -3.744565216215803e+01 -3.744565216215793e+01 3.740000000000000e-12 -9.237055564881302e-14 PASS
Benzene Multipoles [step 0] -8.678914010852810e-15 0.000000000000000e+00 2.540000000000000e-14 -8.678914010852810e-15 PASS
Benzene Multipoles [step 20] -2.094497166582131e-02 -2.094497166579790e-02 1.000000000000000e-12 -2.341182803178299e-14 PASS
Dipolar field [step 20] 1.022778092351495e-07 1.022778092351507e-07 1.000000000000000e-12 -1.270549420881451e-21 PASS
Tot. Maxwell energy [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Tot. Maxwell energy [step 300] 1.401550522265283e-06 1.401550522265254e-06 1.000000000000000e-12 2.901087844345979e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344493696233769e-05 9.344493696214700e-05 8.479999999999999e-12 1.906976096130442e-16 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958134462431540e-07 -2.958134462431620e-07 8.479999999999999e-12 7.993873439712459e-21 PASS
Compare to other inputs