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

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744463e+01 -3.744578235744385e+01 3.740000000000000e-12 -7.815970093361102e-13 PASS
Benzene Energy [step 20] -3.744565216215777e+01 -3.744565216215793e+01 3.740000000000000e-12 1.634248292248230e-13 PASS
Benzene Multipoles [step 0] 5.966166988836511e-15 0.000000000000000e+00 2.540000000000000e-14 5.966166988836511e-15 PASS
Benzene Multipoles [step 20] -2.094497166580665e-02 -2.094497166579790e-02 1.000000000000000e-12 -8.753414659778969e-15 PASS
Dipolar field [step 20] 1.022778092351510e-07 1.022778092351507e-07 1.000000000000000e-12 2.382280164152720e-22 PASS
Tot. Maxwell energy [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Tot. Maxwell energy [step 300] 1.401550522265266e-06 1.401550522265254e-06 1.000000000000000e-12 1.122318655111948e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344493696214540e-05 9.344493696214700e-05 8.479999999999999e-12 -1.599198204416119e-18 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958134462431480e-07 -2.958134462431620e-07 8.479999999999999e-12 1.397604362969596e-20 PASS
Compare to other inputs