| new | MULT | ||
| atom | Tb | ||
| ground_state | 3d10 | 4f8 | # (Tb 3+ ion) multiX wants 2 shells specified, full shell has no effect here |
| GSanalyze | # analyze the subspace of the lowest J multiplet (default) |
| scaler_coulomb | 0.8 | scaler_coulomb | 0.8 | # scale first principles matrix elements el-el interaction, for screening |
| scaler_xtal_field | 1.2 | # scale Xtal field charges to parametrize the ligand field |
| scaler_so_coupling | 0.95 | # scale first principles matrix elements for S-O coupling for screening |
| QNprint | 15 | # print expectation values for quantum numbers of the lowest states |
| begin_xtal | # define ligand field effect by point charges | |||
| 1.00 | # scale 1 for Angstrom as length units | |||
| 0.00 | 0.00 | 2.032 | -1.0 | # X Y Z Q |
| 1.74 | 0.00 | 3.090 | 3.0 | # structural parameters XYZ imply site symmetry and orientation |
| -1.74 | 0.00 | -3.090 | 3.0 | # charge parameter Q simulates ligand and Xtal field |
| end_xtal |
| bfield_dir | 0.5 0 0.866 | # define direction of B field |
| bfield | 0.01 | # [T] magnitude of B field |