| new | XMLD | |||
| atom | Fe | |||
| ground_state | 2p6 | 3d6 | # define two shells as open for core hole state | polar_in | 0.5 | 0 | 0.866 | # define linear polarization direction of incoming Xray |
| polar_in2 | 0 | 1 | 0 | # 2nd polarization direction |
| scaler_coulomb | 0.84 | # scale first principles matrix elements el-el interaction, for screening |
| scaler_xtal_field | 2.7 | # scale Xtal field charges to parametrize the ligand field | scaler_so_coupling | 0.94 | # scale first principles matrix elements for S-O coupling for screening |
| threshold_corr | +7.0 | # [eV] adjust Xray threshold energy |
| core_hole_broad | 0.22 | # [eV] define core hole lifetime, Lorentzian |
| begin_xtal | # define ligand field effect by point charges | |||
| 1.00 | # scale 1 for Angstrom as length units | |||
| -1.748359 | 0.119268 | -0.847300 | -2.000 | |
| 0.977469 | 1.454490 | -0.847300 | -2.000 | |
| 1.541781 | 0.000000 | 1.442700 | -2.000 | |
| -0.770890 | -1.335222 | 1.442700 | -2.000 | |
| -0.770890 | 1.335222 | 1.442700 | -2.000 | |
| 0.000000 | 0.000000 | 2.885400 | 3.000 | |
| -0.000000 | -2.908979 | 0.595400 | 3.000 | |
| -2.519250 | 1.454490 | 0.595400 | 3.000 | |
| 2.519250 | 1.454490 | 0.595400 | 3.000 | |
| 2.519250 | -1.454490 | -1.694600 | 3.000 | |
| -2.519250 | -1.454490 | -1.694600 | 3.000 | |
| 0.000000 | 2.908979 | -1.694600 | 3.000 | |
| end_xtal |