Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp

Commits > Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 > Run foss-mpi-min: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Multipoles [step 0] 8.206511650295920e-15 0.000000000000000e+00 2.540000000000000e-14 8.206511650295920e-15 PASS
Benzene Energy [step 0] -3.744578880864098e+01 -3.744578880864112e+01 3.740000000000000e-13 1.350031197944190e-13 PASS
Benzene Energy [step 20] -3.744565861329855e+01 -3.744565861329850e+01 1.870000000000000e-12 -5.684341886080801e-14 PASS
Benzene Multipoles [step 20] -2.094497201626803e-02 -2.094497201627904e-02 1.670000000000000e-14 1.100508573159686e-14 PASS
Tot. Maxwell energy [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Tot. Maxwell energy [step 300] 1.401555572859952e-06 1.401555572859941e-06 1.030000000000000e-19 1.122318655111948e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344499835467890e-05 9.344499835338481e-05 1.000000000000000e-14 1.294090160551542e-15 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958137034434840e-07 -2.958134462431620e-07 8.479999999999999e-12 -2.572003220008300e-13 PASS
Dipolar field [step 20] 1.022777796357336e-07 1.022778092351507e-07 1.000000000000000e-12 -2.959941713165391e-14 PASS
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