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Update fcc_Si_bandstructure.md
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weiol authored Apr 13, 2024
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6 changes: 3 additions & 3 deletions content/fcc_Si_bandstructure.md
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Expand Up @@ -32,12 +32,12 @@ First, copy the example folder which contains some of the VASP input files and u
```
```{group-tab} LEONARDO
cp -r /leonardo_scratch/fast/EUHPC_D02_030/vasp_ws2024/examples/fcc_Si_band .
cp -r /leonardo_scratch/fast/EUHPC_TD02_030/vasp_ws2024/examples/fcc_Si_band .
cd fcc_Si_band
also copy the latest POTCAR file for Si
cp /leonardo_scratch/fast/EUHPC_D02_030/vasp_ws2024/potpaw_PBE.64/Si/POTCAR .
cp /leonardo_scratch/fast/EUHPC_TD02_030/vasp_ws2024/potpaw_PBE.64/Si/POTCAR .
```
````

Expand Down Expand Up @@ -117,7 +117,7 @@ when the job has finished, check slurm-JOBID.out
and select: Electronic > DOS+bands > Show > Bands. As in the case of DOS, it's possible to save the data by selecting Graph > Export, to e.g. raw data or an XmGrace file (.agr).
```
```{group-tab} LEONARDO
Plot the bandstructure e.g. using py4vasp via Jupyter-notebook on your local computer
Plot the bandstructure e.g. using py4vasp via Jupyter-notebook
import py4vasp
mycalc = py4vasp.Calculation.from_path("/path/to/your/calculation/folder/here")
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