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

Commits > Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 > Run foss_cmake: [foss2023a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864103e+01 -3.744578880864112e+01 3.740000000000000e-13 9.237055564881302e-14 PASS
Benzene Energy [step 20] -3.744565859608970e+01 -3.744565859608992e+01 3.740000000000000e-13 2.202682480856311e-13 PASS
Benzene Multipoles [step 0] 1.366155950474227e-15 0.000000000000000e+00 2.540000000000000e-14 1.366155950474227e-15 PASS
Benzene Multipoles [step 20] -2.094606330454319e-02 -2.094606330454702e-02 1.760000000000000e-14 3.826799988004836e-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] 1.401724560682113e-06 1.401724560682090e-06 1.000000000000000e-19 2.286988957586611e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345583057591720e-05 9.344575717782821e-05 5.000000000000000e-07 1.007339808899307e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963506002068310e-07 -2.963839696133850e-07 2.000000000000000e-10 3.336940655397665e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629186807745160e-09 9.629216431984570e-09 2.000000000000000e-10 -2.962423941066650e-14 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833495412004870e-05 9.833499753902589e-05 2.000000000000000e-10 -4.341897719454483e-11 PASS
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