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

Commits > Commit 7a2379c5947d58fb2522a5e1a0c4903dfa35a523 > Run spack_foss-2023a_serial_debug

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744460e+01 -3.744578235744385e+01 9.000000000000000e-08 -7.531752999057062e-13 PASS
Benzene Energy [step 20] -3.744565214494916e+01 -3.744565206480256e+01 9.000000000000000e-08 -8.014660579647170e-08 PASS
Benzene Multipoles [step 0] 7.659138334358420e-15 0.000000000000000e+00 2.540000000000000e-14 7.659138334358420e-15 PASS
Benzene Multipoles [step 20] -2.094606295401286e-02 -2.094606295401846e-02 1.000000000000000e-12 5.596217933501180e-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] 1.401719509978033e-06 1.401719509977955e-06 1.000000000000000e-12 7.750351467376848e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345576918134830e-05 9.344575717782821e-05 5.000000000000000e-07 1.001200352009383e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963503425065740e-07 -2.963839696133850e-07 2.000000000000000e-10 3.362710681096951e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629216431983520e-09 9.629216431984570e-09 2.000000000000000e-10 -1.050519377942345e-21 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833499753901120e-05 9.833499753902589e-05 2.000000000000000e-10 -1.469093943717859e-17 PASS
Compare to other inputs