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

Commits > Commit 4104ea28a473696fae3c7fad4406bf86d5f6976c > Run foss-cmake-zen4: [foss2023a-mpi, foss-min-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] -3.744565859608973e+01 -3.744565859608992e+01 3.740000000000000e-13 1.918465386552271e-13 PASS
Benzene Multipoles [step 0] 2.664141858654740e-16 0.000000000000000e+00 2.540000000000000e-14 2.664141858654740e-16 PASS
Benzene Multipoles [step 20] -2.094606330454372e-02 -2.094606330454702e-02 1.760000000000000e-14 3.302913498259841e-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] 1.401724560682109e-06 1.401724560682090e-06 1.000000000000000e-19 1.863472483959461e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345583057687000e-05 9.344575717782821e-05 5.000000000000000e-07 1.007339904178994e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963506002068390e-07 -2.963839696133850e-07 2.000000000000000e-10 3.336940654592984e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629186807741990e-09 9.629216431984570e-09 2.000000000000000e-10 -2.962424258042261e-14 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833495412002410e-05 9.833499753902589e-05 2.000000000000000e-10 -4.341900179238162e-11 PASS
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