GitHub - michalplucinski/minimizer: Determines the minimum energy structure of a ball & spring crystal

michalplucinski / minimizer Public

Notifications You must be signed in to change notification settings
Fork 0
Star 1

Determines the minimum energy structure of a ball & spring crystal

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 20 Commits
database		database
trunk		trunk
1dchain.py		1dchain.py
Makefile		Makefile
README		README
diamond		diamond
diamondgen.py		diamondgen.py
run		run

Repository files navigation

A program that calculates the minimum energy structure of a classical harmonic lattice.
Elastic properties can be calculated through deformations of the cell dimensions (no UI yet)

Requirements:
GSL must be installed

Installation:
make

Input:
An xsf file with the structure info

Running the Program:
./minimization [input file] [equilibrium bond length] [multiplication factor for the input cell]