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

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744483e+01 -3.744578235744385e+01 9.000000000000000e-08 -9.805489753489383e-13 PASS
Benzene Energy [step 20] -3.744565214494915e+01 -3.744565206480256e+01 9.000000000000000e-08 -8.014659158561699e-08 PASS
Benzene Multipoles [step 0] 1.174770128540850e-14 0.000000000000000e+00 2.540000000000000e-14 1.174770128540850e-14 PASS
Benzene Multipoles [step 20] -2.094606295400688e-02 -2.094606295401846e-02 1.000000000000000e-12 1.157754447866921e-14 PASS
Tot. Maxwell energy [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Tot. Maxwell energy [step 300] 1.401719509978070e-06 1.401719509977955e-06 1.000000000000000e-12 1.151964808265848e-19 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345576918157131e-05 9.344575717782821e-05 5.000000000000000e-07 1.001200374310066e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963503425065790e-07 -2.963839696133850e-07 2.000000000000000e-10 3.362710680594026e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629216431982961e-09 9.629216431984570e-09 2.000000000000000e-10 -1.609693472028192e-21 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833499753904071e-05 9.833499753902589e-05 2.000000000000000e-10 1.481291218158320e-17 PASS
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