a basic calculation – generic

a basic calculation – generic

If you master a DFT code that is not yet in the list, feel free to write a step-by-step description of this task for that code. It will be added to the list. Both pdf and html are fine.

 

The generic description of this task is:

Your user sits behind the computer, has your code installed, and want to do his/her very first DFT calculation. Guide the user to create an input file for a plain silicon crystal (use a database only if that ships with your code — if not, then provide the info that needs to go into the input file to create a silicon lattice). Use quick and dirty settings for basis set, k-mesh and possible other input parameters. Instruct the user how to run this calculation, how to verify that it reached its end correctly, and how to find the total energy.

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