Using temp directory for speed and space:

cd /tmp

mkdir sstu-#

cd sstu-#

Here, # is the number of your userid. If you are user sstu-12, you need to type mkdir sstu-12. DO NOT USE #.

If you get, mkdir: cannot create directory `sstu-12': File exists, ignore the warning.

Download the tutorial materials :

ttkv1.0001.tar

ttk_input.tar

Johnson-abinit.tar

On ehlnx#.ews.uiuc.edu, type

cp ~mcc-adm/public_html/ttkv1.0001.tar .

cp ~mcc-adm/public_html/ttk_input.tar .

cp ~mcc-adm/public_html/Johnson-abinit.tar .

Unpack the downloaded file:

tar -xvf ttkv1.0001.tar

tar -xvf ttk_input.tar

tar -xvf Johnson-abinit.tar

Part 1 : Reliable Formation Energies for Alloy Thermodynamics

ABINIT is used to explore k-points convergence and structural relaxation effects in alloys. Formation energies are then used in analytic cluster expansion to better understand pitfalls.

Part 2 : Reliable and Not-So Reliable Cluster Expansions

Cluster expansions and CV1-score are explored for optimality, then and Monte Carlo simulation is done via ThermoToolKit. Simple estimates are shown to help validate results.