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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,
...
@@ -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
`kkrflex_dos`
for the writeout of DOS contour files, and
`impdos`
for
the DOS calculation of the impurity.
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
### `potential` file
*
Case 1 : without spin-orbit coupling (
`KORBIT=0`
) and
`NSPIN=1`
-
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.
-
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`
-
Case 2: with spin-orbit coupling (
`KORBIT=1`
) or
`NSPIN=2`
*
Execute
`(14) read scoef maghost`
.
-
Execute
`(14) read scoef maghost`
.
### `shapefun` file
### `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
## Further examples
This section discusses the different types of impurity calculations
This section discusses the different types of impurity calculations
available currently in the KKRimp program.
available currently in the KKRimp program.
-
[
Self-consistent atomic impurity
](
Self-consistent_atomic_impurity
)
\
-
[
Self-consistent atomic impurity
](
Self-consistent_atomic_impurity
)
\
-
[
Self-consistent spin impurity
](
Self-consistent_spin_impurity
)
\
-
[
Self-consistent spin impurity
](
Self-consistent_spin_impurity
)
\
-
[
One-shot magnetic parameter extraction (Jij/Dij)
](
One-shot_magnetic_parameter_extraction_(Jij/Dij
)
)
-
[
One-shot magnetic parameter extraction (Jij/Dij)
](
One-shot_magnetic_parameter_extraction_(Jij/Dij
)
)
-
[
DOS calculation for an impurity
](
DOS_calculation_for_an_impurity
)
\
-
[
DOS calculation for an impurity
](
DOS_calculation_for_an_impurity
)
\
-
[
Lloyds formula in KKRimpurity code
](
Lloyds_formula_in_KKRimpurity_code
)
-
[
Lloyds formula in KKRimpurity code
](
Lloyds_formula_in_KKRimpurity_code
)
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