Transcription of A Beginner’s Guide to Materials Studio and DFT ...
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A Beginner’s Guide to Materials Studio and DFT ...
A Beginner s Guide to Materials Studio andDFT Calculations with CastepP. Hasnip 18, 2007 Materials Studio collects all of its files into Projects . We ll start by creating a new we ve got a blank project, and we wantto define a simulation cell to perform a Castepcalculation on. First we add a 3D Atomisticdocument .23We re going to start by simulating an eightatom silicon FCC cell, so rename the file ac-cordingly. First we ll create the unit default is space group P1, no symme-try. Silicon has the diamond structure (spacegroup FD3M). By telling Materials Studio thissymmetry it will automatically apply it to theatoms, thus generating atoms at the to add the lattice constant click onthe Lattice tab near the top of the BuildCrystal window. Since FD3M is cubic (FCC) Materials Studio knows onlyahas to be set,and the angles and other lattice constants , and then click on Build.
Materials Studio copies the results of the cal-culation back. The .castep file is opened au-tomatically so you can see what happened in the calculation. The main text output file from castep is dis-played in Materials Studio. It starts with a wel-come banner, then a summary of the parame-ters and cell that were used for the calculation. 17
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