On this page we have collected a set of mini-tutorials. These are intended to demonstrate very quickly a particular feature in VNL or ATK, and therefore there is a lot less hand-holding here than otherwise in our full tutorials. In addition we'll show some tips and tricks for more advanced things here, to help experienced users get more out of ATK.

If you are not familiar with the basic workflow in VNL, it's best to first go through the Introduction to VNL.

Learning ATK

• Calculate the band structure of a crystal
• Visualize the LUMO state of a water molecule
• Build a metal-molecule-metal junction (Au-DTB-Au) in a simple way
• Transmission spectrum of a spin-polarized atomic chain
• Optimizing the geometry of a two-probe system
• I-V curve and voltage drop

Specific calculations

• Computing the work function of a metal surface using ghost atoms
• Calculating the effective mass in a semiconductor
• Predicting the semi-metallic state of an atomic wire with vanadium and benzene - on the importance of the choice of pseudopotential

ATK Explained

• How to set up the electrodes properly in a two-probe system

Tips & Tricks

• Import XYZ, CIF, CAR and VASP files
• Export XYZ, CIF, CAR and VASP files
• Reuse the same electrodes for many different calculations
• Restarting a stopped calculation from a checkpoint file
• Saving time by initializing a calculation from the converged state of another