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A Beginner’s Guide to Materials Studio and DFT ...
A beginner 's Guide to Materials Studio and DFT Calculations with Castep P. Hasnip September 18, 2007. Materials Studio collects all of its files into Projects . We'll start by creating a new project. 1. Now we've got a blank project, and we want to define a simulation cell to perform a Castep calculation on. First we add a 3D Atomistic document . 2. 3. We're going to start by simulating an eight atom silicon FCC cell, so rename the file ac- cordingly. First we'll create the unit cell. 4. 5. The default is space group P1, no symme- try. Silicon has the diamond structure (space group FD3M). By telling Materials Studio this symmetry it will automatically apply it to the atoms, thus generating atoms at the symmetry points. 6. Now to add the lattice constant click on the Lattice tab near the top of the Build Crystal window. Since FD3M is cubic (FCC). Materials Studio knows only a has to be set, and the angles and other lattice constants are greyed-out.
A Beginner’s Guide to Materials Studio and DFT Calculations with Castep P. Hasnip (pjh503@york.ac.uk) September 18, 2007
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