Making DFT calculations for bulk crystals is fine, but many properties of real materials arise due to impurities and defects. Or are due to layering. How to deal with that? For periodic DFT codes, the answer is: supercells.
Use the tools in or around your favourite DFT code (or read the supercell instructions in the let’s play section) to create a cif-file for the following situations (these are the same exercises as listed in the supercell instructions in the “let’s play” module ):
In all cases, describe how you did it and add a picture (screenshot) of the supercell you made. Put everything in one pdf, and upload it. This task is about creating supercells only, no DFT calculation is needed.
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Submit a pdf file that describes for each of the questions how you solved it, plus a picture (screenshot) of the resulting cell.
Upload your answer to this question.
This response will be awarded full points automatically, but it can be reviewed and adjusted after submission.