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

Commits > Commit ad9fcbdd35c8d08e16e213263c476bba0afb770b > Run spack_foss-2023a_mpi

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744484e+01 -3.744578235744385e+01 9.000000000000000e-08 -9.947598300641403e-13 PASS
Benzene Energy [step 20] -3.744565214494909e+01 -3.744565206480256e+01 9.000000000000000e-08 -8.014652763677077e-08 PASS
Benzene Multipoles [step 0] 3.013331882784653e-15 0.000000000000000e+00 2.540000000000000e-14 3.013331882784653e-15 PASS
Benzene Multipoles [step 20] -2.094606295401674e-02 -2.094606295401846e-02 1.000000000000000e-12 1.720845688168993e-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] 1.401719509977920e-06 1.401719509977955e-06 1.000000000000000e-12 -3.536362554786704e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345576918055630e-05 9.344575717782821e-05 5.000000000000000e-07 1.001200272809769e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963503425065590e-07 -2.963839696133850e-07 2.000000000000000e-10 3.362710682595141e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629216431984489e-09 9.629216431984570e-09 2.000000000000000e-10 -8.106370003019671e-23 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833499753901610e-05 9.833499753902589e-05 2.000000000000000e-10 -9.798477133837746e-18 PASS
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