Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864115e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | -2.842170943040401e-14 | PASS |
| Benzene Energy [step 20] | -3.744565859608979e+01 | -3.744565859608992e+01 | 3.740000000000000e-13 | 1.350031197944190e-13 | PASS |
| Benzene Multipoles [step 0] | -7.174657253009115e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | -7.174657253009115e-15 | PASS |
| Benzene Multipoles [step 20] | -2.094606330455091e-02 | -2.094606330454323e-02 | 1.540000000000000e-14 | -7.674416657721395e-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] | 1.401724560682078e-06 | 1.401724560682102e-06 | 1.000000000000000e-19 | -2.456395547037471e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.345583057463531e-05 | 9.344575717782821e-05 | 5.000000000000000e-07 | 1.007339680710018e-08 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.963506002068300e-07 | -2.963839696133850e-07 | 2.000000000000000e-10 | 3.336940655492956e-11 | PASS |
| Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] | 9.629186807748910e-09 | 9.629216431984570e-09 | 2.000000000000000e-10 | -2.962423566022960e-14 | PASS |
| Total current (x=-0.38, y= 0,z=0) [step 20] | 9.833495412001680e-05 | 9.833499753902589e-05 | 2.000000000000000e-10 | -4.341900909719375e-11 | PASS |