ICME 2013 HW1
Author: W.B. Lawrimore II
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
|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.
|Interatomic Potential Generation|
By using the codes provided here you accept the the Mississippi State University's license agreement. Please read the agreement carefully before usage.