Scripts

We have collected most of the scripts for you to use here. Obtain them in a single tar file using:

cd $SCRATCH
wget http://chemeng444.github.io/Scripts/all_sherlock.tar
tar -xvf all_sherlock.tar

or on CEES:

cd ~/$USER
wget http://chemeng444.github.io/Scripts/all_cees.tar
tar -xvf all_cees.tar

• Lattice optimization - bulk_metal.py
• Surface set up - setup_surf.py
• Cluster set up - setup_cluster
• Add adsorbates - setup_ads.py
• Structural optimization - opt.py
• Fixed bond length - fbl.py
• Vibrational analysis - run_freq.py
• Error estimation - error_est.py
• Density of states - pdos.py