Optimize the Geometry

Questions:

• How do I do a geometry optimization?
• Is there a tool to help me visualize the resulting structure?

Things you should know beforehand:

• What visualization programs you have on your system that can view a .cssr file
• How to use that program (I'll use Cerius²)

Now that we have an energy, we want to be sure that we also have the right geometry. The following giudes you through adding a geometry optimization to the calculation. There are not really any switches that you set to tell the PAW program this. Instead, you tell the it that we can now have atomic center dynamics by adding an !RDYN block to the CNTL file. This has the same kinds of options as the !PSIDYN block that we have already used.