Questions tagged [castep]

For questions about the electronic structure/molecular dynamics program CASTEP

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9 votes
3 answers

Which output file from CASTEP after geometry optimization is like with the CONTCAR from VASP?

I am trying to use the atomic positions in geometry optimized crystal structure to get the radial distribution function. I know that some codes can read the positions of the atoms from the CONTCAR ...
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11 votes
1 answer

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 ...
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8 votes
1 answer

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 ...
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12 votes
2 answers

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 ...
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