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

Commits > Commit 6e9e1a4536d8fe2a292bd24d601ed608cb4be1e6 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864124e+01 -3.744578880864112e+01 3.740000000000000e-13 -1.207922650792170e-13 PASS
Benzene Energy [step 20] -3.744565859609018e+01 -3.744565859608992e+01 3.740000000000000e-13 -2.629008122312371e-13 PASS
Benzene Multipoles [step 0] -1.159657467798307e-14 0.000000000000000e+00 2.540000000000000e-14 -1.159657467798307e-14 PASS
Benzene Multipoles [step 20] -2.094606330455550e-02 -2.094606330454702e-02 1.760000000000000e-14 -8.475858903622679e-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] 1.401724560682076e-06 1.401724560682090e-06 1.000000000000000e-19 -1.397604362969596e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345583057659240e-05 9.344575717782821e-05 5.000000000000000e-07 1.007339876419352e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963506002068240e-07 -2.963839696133850e-07 2.000000000000000e-10 3.336940656096467e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629186807742571e-09 9.629216431984570e-09 2.000000000000000e-10 -2.962424199974182e-14 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833495411999021e-05 9.833499753902589e-05 2.000000000000000e-10 -4.341903568725203e-11 PASS
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