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

Commits > Commit 85779d3dd9ec6e18544835020e079bae8c405b87 > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744484e+01 -3.744578235744385e+01 3.740000000000000e-12 -9.947598300641403e-13 PASS
Benzene Energy [step 20] -3.744565216215783e+01 -3.744565216215793e+01 3.740000000000000e-12 9.947598300641403e-14 PASS
Benzene Multipoles [step 0] 3.013331882784653e-15 0.000000000000000e+00 2.540000000000000e-14 3.013331882784653e-15 PASS
Benzene Multipoles [step 20] -2.094497166580951e-02 -2.094497166579790e-02 1.000000000000000e-12 -1.161223894818875e-14 PASS
Dipolar field [step 20] 1.022778092351493e-07 1.022778092351507e-07 1.000000000000000e-12 -1.429368098491632e-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] 1.401550522265200e-06 1.401550522265254e-06 1.000000000000000e-12 -5.484538333471595e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344493696193100e-05 9.344493696214700e-05 8.479999999999999e-12 -2.160001778134246e-16 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958134462431430e-07 -2.958134462431620e-07 8.479999999999999e-12 1.900530175401836e-20 PASS
Compare to other inputs