Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp

Commits > Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b > Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864101e+01 -3.744578880864112e+01 3.740000000000000e-13 1.065814103640150e-13 PASS
Benzene Energy [step 20] -3.744565859608976e+01 -3.744565859608992e+01 3.740000000000000e-13 1.563194018672220e-13 PASS
Benzene Multipoles [step 0] 6.374606905141410e-15 0.000000000000000e+00 2.540000000000000e-14 6.374606905141410e-15 PASS
Benzene Multipoles [step 20] -2.094606330453802e-02 -2.094606330454702e-02 1.760000000000000e-14 8.999745393367675e-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] 1.401724560682138e-06 1.401724560682090e-06 1.000000000000000e-19 4.785736151986797e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345583057686590e-05 9.344575717782821e-05 5.000000000000000e-07 1.007339903769707e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963506002068460e-07 -2.963839696133850e-07 2.000000000000000e-10 3.336940653894182e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629186807741600e-09 9.629216431984570e-09 2.000000000000000e-10 -2.962424297085186e-14 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833495412002500e-05 9.833499753902589e-05 2.000000000000000e-10 -4.341900089791483e-11 PASS
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