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