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

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744473e+01 -3.744578235744385e+01 9.000000000000000e-08 -8.810729923425242e-13 PASS
Benzene Energy [step 20] -3.744565214494909e+01 -3.744565206480256e+01 9.000000000000000e-08 -8.014652763677077e-08 PASS
Benzene Multipoles [step 0] 8.654939110270343e-15 0.000000000000000e+00 2.540000000000000e-14 8.654939110270343e-15 PASS
Benzene Multipoles [step 20] -2.094606295401204e-02 -2.094606295401846e-02 1.000000000000000e-12 6.421946308066140e-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] 1.401719509978008e-06 1.401719509977955e-06 1.000000000000000e-12 5.251604272976662e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.345576918039630e-05 9.344575717782821e-05 5.000000000000000e-07 1.001200256809656e-08 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.963503425065680e-07 -2.963839696133850e-07 2.000000000000000e-10 3.362710681695169e-11 PASS
Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] 9.629216431985580e-09 9.629216431984570e-09 2.000000000000000e-10 1.009160347314694e-21 PASS
Total current (x=-0.38, y= 0,z=0) [step 20] 9.833499753898820e-05 9.833499753902589e-05 2.000000000000000e-10 -3.768957802102735e-17 PASS
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