Questions tagged [castep]

For questions about the electronic structure/molecular dynamics program CASTEP

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11
votes
1answer
576 views

Density of States of Supercells

Are there any important considerations to make for density of state calculations for supercells? With band structures typically band unfolding schemes make things easier to understand but is there ...
8
votes
1answer
80 views

HSE06 Starting Guess

In CASTEP, can you start with a converged density for a lower level of theory for a starting guess for HSE06? If you can, what functional is suggested or is it something that will cause more headache ...
11
votes
2answers
234 views

Moving from VASP to CASTEP for bulk crystal and surface calculations

Can 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 ...