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Update perform
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Dec 16, 2024
by
Philipp Rüssmann
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@@ -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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