Update perform authored by Philipp Rüssmann's avatar Philipp Rüssmann
...@@ -82,17 +82,18 @@ setup will be used to set up the real impurity calculations. ...@@ -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 * run a single iteration using the converged impurity potential and the DOS [kkrflex_*](kkrimp/kkrflex_files) files
* plot the impurity DOS as seen below * plot the impurity DOS as seen below
{{ :kkrimp/cu_cu111_dos.png?500 \|}} ![](uploads/bd1818aef601a25962988841e3033111/cu_cu111_dos.png)
{{ :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 converged potential etc for the host system, `kkrflex` for the writeout
of the `kkrflex_*` files in the scf contour, `host_in_host` for the of the `kkrflex_*` files in the scf contour, `host_in_host` for the
host-in-host check, `imp` for the Cu-adatom scf calculation, 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`](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 ### `potential` file
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