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weiol authored Apr 10, 2024
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Expand Up @@ -14,8 +14,8 @@ Note that the hands-on sessions in this workshop are **not** suitable for heavie

### Select material for study

You might start from a system of your choice and perform a similar analysis as for the examples presented in this workshop and at the VASP wiki. An idea might be to search for the material at the [Crystallography Open Database](https://www.crystallography.net/cod/) and transform the .cif file to POSCAR, e.g. using cif2cell
You might start from a system of your choice and perform a similar analysis as for the examples presented in this workshop and at the VASP wiki. An idea might be to search for the material at the [Crystallography Open Database](https://www.crystallography.net/cod/) and transform the .cif file to POSCAR, using cif2cell

cif2cell filename.cif -p vasp

In the produced POSCAR file, it's also useful to add the species in a new 6th line (the correct ordering is printed in line 1), such that the file can be used for visualization in e.g. VESTA.
In the produced POSCAR file, it's useful to add the species in a new 6th line below the lattice vectors (the correct ordering is printed in the top line), so that it can readily be used for visualization with e.g. VESTA.

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