TUTORIAL

First go to paratec/Tutorial to find the proper directories. You will need to have compiled paratec to run the examples. For further reference, please also see the User's guide.

I. Basics with Semiconductor/Insulator systems

a. Bulk Silicon:

1. Introduction to I/O files

2. Illustrate the direct and self-consistent methods for electronic minimization.

3. Give an example of a band structure calculation

b. Distorted Silicon: Meant to illustrate the calculation that relaxes the forces and stresses.

c. Molecular dynamics with Silicon: Meant to illustrate the calculation with constant energy and constant temperature dynamics.

II. Metallic surfaces

a. Palldium Surface: Meant to illustrate the best settings and algorithms for doing such difficult system

III. Perfomance tests (Scaling) with large semiconductor systems

a. 128 atoms of GaAs: Scaling on the IBM SP3 at NERSC with 16, 32, & 64 processors

b. 432 atoms of Si: Scaling on the IBM SP3 at NERSC with 64, 128, & 256 processors

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