I started using CASTEP (academic license). I have a little experience with Material Studio Visualizer, but now I cannot afford it.

Would you please suggest nice tutorial(s) for beginners to CASTEP on basic calculations (e.g. structural optimization) WITHOUT Material Studio Visualizer?

  • $\begingroup$ +1 Welcome to our community. $\endgroup$
    – Camps
    Apr 20 at 17:31

1 Answer 1


I'll try to write a longer answer when I have more time, but the best place to start is the CASTEP documentation site:


which contains tutorials for all the basic functionality. We're currently working on some tutorial videos as well, so I'll update this answer when they are ready.

For visualising your material, electronic densities etc. there are many options, but two of the most popular are Vesta and jmol (there are many others though).

For band-structures and DOS there are scripts included with CASTEP to display them quickly with xmgrace or gnuplot (or generate raw data files for other plotting programs), but for more sophisticated output you might like to investigate OptaDOS or SUMO.

Personally, I usually generate the input files myself, but there are other options if you prefer. Quite a lot of people use the Atomistic Simulation Environment (ASE).

Don't forget that if you want to know which keywords are relevant to particular functionality, you can always ask CASTEP itself with the "search" and "help" arguments, e.g. suppose you wanted to know how to set a particular MD thermostat:

$ ./castep.serial --search thermostat
Help information on CELL keywords:

Help information on PARAMETERS keywords:

MD_THERMOSTAT                    MD thermostat
MD_ION_T                         MD characteristic ionic time
MD_NHC_LENGTH                    Nose-Hoover chain length

and then you probably want to know what options MD_THERMOSTAT has, so:

$ ./castep.serial --help md_thermostat
Help information on CELL keywords:

None found

Help information on PARAMETERS keywords:

                       MD_THERMOSTAT   *! MD thermostat !*

Type: String                                                       Level: Basic

The thermostat method of the molecular dynamics if not NVE ensemble.
Modifiable: restart only
Default value : NOSE-HOOVER
  • 1
    $\begingroup$ Thank you very much for your detail comment. I walked through the most part of the doc interesting to me and found it very helpful. $\endgroup$
    – ferricks
    Apr 24 at 8:29

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .