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

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744483e+01 -3.744578235744385e+01 9.000000000000000e-08 -9.805489753489383e-13 PASS
Benzene Energy [step 20] -3.744565214494932e+01 -3.744565206480256e+01 9.000000000000000e-08 -8.014676211587357e-08 PASS
Benzene Multipoles [step 0] 5.397419391059593e-15 0.000000000000000e+00 2.540000000000000e-14 5.397419391059593e-15 PASS
Benzene Multipoles [step 20] -2.094606295401655e-02 -2.094606295401846e-02 1.000000000000000e-12 1.911665270526441e-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] 1.401719509978052e-06 1.401719509977955e-06 1.000000000000000e-12 9.677351422380381e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345576918067960e-05 9.344575717782821e-05 5.000000000000000e-07 1.001200285139859e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963503425065700e-07 -2.963839696133850e-07 2.000000000000000e-10 3.362710681493998e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629216431984840e-09 9.629216431984570e-09 2.000000000000000e-10 2.696608796922870e-22 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833499753898060e-05 9.833499753902589e-05 2.000000000000000e-10 -4.529254575558195e-17 PASS
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