​Some information for experimentalists and theorists using the CASTEP DFT code in Warwick. Also some organisational information for users of Syrah, the Surface Group's compute "cluster". And a forum for recording useful solutions, tips, etc. for using DFT codes.

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CASTEP

We can run a maximum of 2 instances of Materials Studio. Please do NOT leave Materials Studio running when you are not working. One instance should be available to our MPhys project students during their timetabled project slots on Monday and Thursday afternoons. We prefer users to not run Materials Studio onoff-campus machines, but if you do want to use it from off campus, please remote desktop to a local machine so that someone can free up the license if needed (this is awkward if the machine running Materials Studio is remote).

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Syrah

The computes nodes and queues:

node	memory	queue	notes
comp01	32 GB
comp02	16 GB
comp03	8 GB
comp04	8 GB
comp05	32 GB
comp06	24 GB		faster processors than the other nodes

Text editing: you can use pico or nano on Syrah.

Software and guides for data manipulation, crystal structure display, etc. - TBC, or why not put on the forum?

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Some links

Syrah information CASTEP ONETEP Munich SPRKKR ELK