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

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run foss_ppc_autotools: [foss2022a-serial]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864115e+01 -3.744578880864112e+01 3.740000000000000e-13 -2.842170943040401e-14 PASS
Benzene Energy [step 20] -3.744565859608979e+01 -3.744565859608992e+01 3.740000000000000e-13 1.350031197944190e-13 PASS
Benzene Multipoles [step 0] -7.174657253009115e-15 0.000000000000000e+00 2.540000000000000e-14 -7.174657253009115e-15 PASS
Benzene Multipoles [step 20] -2.094606330455091e-02 -2.094606330454323e-02 1.540000000000000e-14 -7.674416657721395e-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] 1.401724560682078e-06 1.401724560682102e-06 1.000000000000000e-19 -2.456395547037471e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345583057463531e-05 9.344575717782821e-05 5.000000000000000e-07 1.007339680710018e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963506002068300e-07 -2.963839696133850e-07 2.000000000000000e-10 3.336940655492956e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629186807748910e-09 9.629216431984570e-09 2.000000000000000e-10 -2.962423566022960e-14 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833495412001680e-05 9.833499753902589e-05 2.000000000000000e-10 -4.341900909719375e-11 PASS
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