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

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_cmake: [foss2022a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864100e+01 -3.744578880864112e+01 3.740000000000000e-13 1.207922650792170e-13 PASS
Benzene Energy [step 20] -3.744565859608974e+01 -3.744565859608992e+01 3.740000000000000e-13 1.776356839400250e-13 PASS
Benzene Multipoles [step 0] -3.842122168190644e-15 0.000000000000000e+00 2.540000000000000e-14 -3.842122168190644e-15 PASS
Benzene Multipoles [step 20] -2.094606330454779e-02 -2.094606330454323e-02 1.540000000000000e-14 -4.562322741819003e-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] 1.401724560682009e-06 1.401724560682102e-06 1.000000000000000e-19 -9.296186596115946e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345583057637649e-05 9.344575717782821e-05 5.000000000000000e-07 1.007339854828821e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963506002068350e-07 -2.963839696133850e-07 2.000000000000000e-10 3.336940654995324e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629186807743110e-09 9.629216431984570e-09 2.000000000000000e-10 -2.962424146042006e-14 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833495411998699e-05 9.833499753902589e-05 2.000000000000000e-10 -4.341903889920097e-11 PASS
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