How to run the input files on Linux

1. In order to access the standalone Materials Studio codes, go to the following directory in the installation files of Materials Studio: 'BIOVIA/MaterialsStudio23.1/etc' as seen below.

> Note: The default directory for BIOVIA Materials Studio Installation is 'opt/BIOVIA/MaterialsStudio23.1'

2. Using CASTEP as an example to run the created input files, go to directory 'BIOVIA/MaterialsStudio23.1/etc/CASTEP/bin/' and copy the 'RunCASTEP.sh' file.

3. Paste the 'RunCASTEP.sh' file into the directory of the input files, since it is important that the module script is present at the same input file directory.

> Note: Each script has its own running criteria so you must determine it, from the help topic of materials Studio (Module > Module Jobs > Running Module in standalone mode)

4. For CASTEP, the typical command template is:

RunCastep.sh [-h] [-np <number of cores>] [-nt <number of threads>] [ -q <queue name> ] <basename1> [ basename2 basename3 basename4 ... ]

Where:

5. Using the above command template, with Fe being the basename, run the following command on 2 cores, one thread for each process and no queue system specified:

<./RunCASTEP.sh -np 2 Fe Fe_BandStr Fe_DOS Fe_Optics>

6. Once the calculation is done (geometry optimization, band structure and optical properties) you will have a list of output files (e.g: Fe.castep, Fe.geom) to access your results.