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Q: Moving from VASP to CASTEP for bulk crystal and surface calculations

Tristan MaxsonCan someone that works with CASTEP and VASP explain to me how a workflow might change between the two programs? I am very familiar with VASP but have not used CASTEP before. As an example, assuming we have an atomic model that is well defined (from a tool such as ASE) we can make a POSCAR file. ...

 

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