The DFTB model in ATK-SE
Introduction
The DFTB model in ATK-SE
Tutorial
Version
12.8
Copyright © 2008–2012 QuantumWise A/S
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Table of Contents
Introduction
Installing and testing new DFTB parameter sets
Installing DFTB parameters
Getting a DFTB license
Downloading the parameters
Installing the parameters
Testing the installation
Setting up a bandstructure calculation
Running the test calculation
Performing a spin polarized calculation with DFTB
Calculating the spin polarization of a graphene ribbon
Calculate the properties of a series of configurations using scripting
NEB calculation for a reaction barrier using DFTB
Setting up the NEB object
Performing the NEB simulation
Analyzing the NEB simulation
A recipe for faster calculations
Bibliography
