CASTEP模块初级培训（英文版）.pdfVIP

A Beginner’s Guide to Materials Studio and DFT Calculations with Castep P. Hasnip (pjh503@york.ac.uk) 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, i.e. 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. Enter “5.4”, and then click on “Build”. 7 Now we’ll add a single silicon atom... 8 Add a silicon atom at the origin, by chang- ing the “element” from its default and click- ing “Add”. By default the co-ordinates are in fractionals, but you can change this on the “Options” tab. 9 Since we’d already told Materials Studio what the symmetry of the crystal was, our single sil- icon atom is re