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

Commits > Commit b15abc005d0b5301cd748c91bbd98ee634ebaa25 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744483e+01 -3.744578235744385e+01 3.740000000000000e-12 -9.805489753489383e-13 PASS
Benzene Energy [step 20] -3.744565216215787e+01 -3.744565216215793e+01 3.740000000000000e-12 6.394884621840902e-14 PASS
Benzene Multipoles [step 0] 1.174770128540850e-14 0.000000000000000e+00 2.540000000000000e-14 1.174770128540850e-14 PASS
Benzene Multipoles [step 20] -2.094497166579954e-02 -2.094497166579790e-02 1.000000000000000e-12 -1.641048408274060e-15 PASS
Dipolar field [step 20] 1.022778092351525e-07 1.022778092351507e-07 1.000000000000000e-12 1.747005453711994e-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] 1.401550522265325e-06 1.401550522265254e-06 1.000000000000000e-12 7.093900933254765e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344493696286500e-05 9.344493696214700e-05 8.479999999999999e-12 7.179993362013692e-16 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958134462431530e-07 -2.958134462431620e-07 8.479999999999999e-12 8.999725064576941e-21 PASS
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