QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Inaoton on April 9, 2018, 12:45

Title: Effective band structure
Post by: Inaoton on April 9, 2018, 12:45

Dear ATK team
                  I have built a super cell using a relaxed unit cell. The resulting super cell reconstructs upon ion relaxation. After that I have varied the lattice constant to obtain the equilibrium lattice. Now  I want to calculate the effective band structure.
Should I  drag the the relaxed unit cell onto the effective band structure block for the calculation?

Title: Re: Effective band structure
Post by: Petr Khomyakov on April 9, 2018, 14:58

Here is the tutorial material on effective band structure calculations:
https://docs.quantumwise.com/manuals/Types/EffectiveBandstructure/EffectiveBandstructure.html
https://docs.quantumwise.com/tutorials/effective_band_structure/effective_band_structure.html

If you want to use the QuantumATK-GUI, then you should add effective bans structure analysis object, open it and drag-and-drop the bulk structure related to the primitive cell corresponding to your supercell with relaxed volume, i.e., the primitive cell lattice constant, a, should be a_relaxed_supercell/N, where N is integer.