Changes
Page history
Update perform
authored
Dec 16, 2024
by
Philipp Rüssmann
Show whitespace changes
Inline
Side-by-side
kkrimp/perform.md
View page @
494455cc
...
...
@@ -82,17 +82,18 @@ setup will be used to set up the real impurity calculations.
*
run a single iteration using the converged impurity potential and the DOS
[
kkrflex_*
](
kkrimp/kkrflex_files
)
files
*
plot the impurity DOS as seen below
{{ :kkrimp
/cu_cu111_dos.png
?500
\|
}}

{{ :kkrimp/step_by_step_cu_cu111.tar.gz
\|
Here the example can be
downloaded}}. It containes the following directories:
`scf`
with the
[
Here
](
uploads/24a38b207f858dccbe0eb433dc87fdd2/step_by_step_cu_cu111.tar.gz
)
the example can be
downloaded. It containes the following directories:
`scf`
with the
converged potential etc for the host system,
`kkrflex`
for the writeout
of the
`kkrflex_*`
files in the scf contour,
`host_in_host`
for the
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`](https://github.com/JuDFTteam/masci-tools/blob/develop/masci_tools/tools/modifypotential.py)
## How to use the
[
`modifypotential.py`](https://github.com/JuDFTteam/masci-tools/blob/develop/masci_tools/tools/modifypotential.py)
### `potential` file
...
...
...
...