ICME 2013 HW1

From EVOCD
Jump to: navigation, search

< ICME 2013 Overview

Author: W.B. Lawrimore II

Contents

Overview

This homework is separated into two parts:

  • Density Functional Theory (DFT)
  • Interatomic Modified Embedded Atom Method (MEAM) potential development

Part 1 - DFT Calculations

For this course, use Vienna Ab initio Software Package (VASP) to run DFT calculations.

Each student group is required to use the pre-assigned exchange correlation function for all DFT calculations:

  • Group 1 - LDA
  • Group 2 - GGA-PW91
  • Group 3 - GGA-PBE

Assignment Sections

Energy Volume Curves
Generalized Stacking Fault Energy

Part 2 - M.E.A.M. Potential Development

For this portion of the assignment, use the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) package.

A comprehensive user manual can be found here.

Assignment Sections

Interatomic Potential Generation


License

By using the codes provided here you accept the the Mississippi State University's license agreement. Please read the agreement carefully before usage.

References

Personal tools
Namespaces

Variants
Actions
home
Materials
Material Models
Design
Resources
Projects
Education
Toolbox