Note: This is a "take-home computational exam" which can be turned in any time before 11 AM on Monday, April 18, 2011. It is assumed that all work on the exam is performed under the guidelines of the honor code. In particular, you may consult with the instructor but no one else if you have any questions about the material. This is an unusual style of "exam" in the sense that it involves critically reading the literature paper that you have chosen and performing calculations using the PWscf code to validate (or dispute) the published work. This is an open-ended assignment in the sense that you are welcome to go beyond the minimum requirements listed below, including consulting related literature references, performing more than one calculation, etc. Note: the "literature paper that you have chosen" refers to the paper you chose on Wednesday, April 6th. If you have misplaced the paper, you may download it from the webpage http://www.wfu.edu/~natalie/s11phy752/lecturenote/Casestudies. (NAWH has a list of the assignments.)

There are two main parts to the assignment.

1. Write a critical summary of the paper, focussing on the methods and results of the electronic structure calculations. Your discussion (roughly 1-2 pages) should include the details of the calculation, including the computational parameters and methods and how the results compare with experiment or other calculations. In some cases, the paper will include methods and concepts beyond what we covered in class. You may wish to focus on the parts of the paper that have been covered in class.
2. Pick at least one of the calculations discussed in the paper and perform the same calculation using the PAW method in the PWscf code, starting with the atompaw code to generate the atomic data sets. In general, your calculation should involve running a variable-cell relaxation to find the equilibrium configuration and the lowest energy. You may also wish to determine some of the energy bands. In this case, the example in the directory /home/natalie/ForPHY752/examples/PWscf/diamond-band may be helpful. When you turn in your exam materials, please note in which directory your PWscf runs are stored. The files should be stored in an appropriately named subdirectory of /wfurc6/classes/phy752-spr11/[login-name]. (Make sure that you allow NAWH to read your files.)