Update perform authored by Philipp Rüssmann's avatar Philipp Rüssmann
......@@ -92,29 +92,29 @@ host-in-host check, `imp` for the Cu-adatom scf calculation,
`kkrflex_dos` for the writeout of DOS contour files, and `impdos` for
the DOS calculation of the impurity.
## How to use the `modifypotential.py`
## How to use the (`modifypotential.py`](https://github.com/JuDFTteam/masci-tools/blob/develop/masci_tools/tools/modifypotential.py)
### `potential` file
* Case 1 : without spin-orbit coupling (`KORBIT=0`) and `NSPIN=1`
* Execute `(10) read scoef nonmag host` and then `1` or `2`, if one's want to double the potential or not.
* Case 2: with spin-orbit coupling (`KORBIT=1`) or `NSPIN=2`
* Execute `(14) read scoef maghost`.
- Case 1 : without spin-orbit coupling (`KORBIT=0`) and `NSPIN=1`
- Execute `(10) read scoef nonmag host` and then `1` or `2`, if one's want to double the potential or not.
- Case 2: with spin-orbit coupling (`KORBIT=1`) or `NSPIN=2`
- Execute `(14) read scoef maghost`.
### `shapefun` file
* Execute `modifypotential.py shape` and then follow the same steps as for the potential file, depending on the case `KORBIT=0` or `KORBIT==1`.
- Execute `modifypotential.py shape` and then follow the same steps as for the potential file, depending on the case `KORBIT=0` or `KORBIT==1`.
## Further examples
This section discusses the different types of impurity calculations
available currently in the KKRimp program.
- [Self-consistent atomic impurity](Self-consistent_atomic_impurity)\
- [Self-consistent spin impurity](Self-consistent_spin_impurity)\
- [One-shot magnetic parameter extraction (Jij/Dij)](One-shot_magnetic_parameter_extraction_(Jij/Dij))
- [DOS calculation for an impurity](DOS_calculation_for_an_impurity)\
- [Lloyds formula in KKRimpurity code](Lloyds_formula_in_KKRimpurity_code)
- [Self-consistent atomic impurity](Self-consistent_atomic_impurity)\
- [Self-consistent spin impurity](Self-consistent_spin_impurity)\
- [One-shot magnetic parameter extraction (Jij/Dij)](One-shot_magnetic_parameter_extraction_(Jij/Dij))
- [DOS calculation for an impurity](DOS_calculation_for_an_impurity)\
- [Lloyds formula in KKRimpurity code](Lloyds_formula_in_KKRimpurity_code)
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