I want to know is it possible to build and calculate nanowire structure using DFT code such as wien2k or Quantum Espresso? If possible, what are the right procedure to build the nanowire structure?
The short answer: yes.
You can create your nanowires manually or using different softwares. I strongly recommend QuantumWise Virtual NanoLab package (http://quantumwise.com/products/vnl) which is free for Academic.
The only "problem" would be the size of your system. If you pretend to do periodic calculation, you only need an small unitary cell, but if you will work with adsorption or molecular-like system, you need a little bigger system.
http://quantumwise.com/products/vnl
Ok thank you for your answer. I'm using the structeditor package in WIEN2K. from the tutorial in https://quantumwise.com/documents/tutorials/latest/NanowireDevice/index.html/chap.nanowirebulk.html ,to make the nanowire structure, just make the vacuum in 2 direction on unit cell for example x and y direction. Then make supercell in the z direction. Is it correct?
https://quantumwise.com/documents/tutorials/latest/NanowireDevice/index.html/chap.nanowirebulk.html
Yes, your are on the way! Just take care about the size of the vacuum: it needs to be "big" enough in order to one nanowire do not interact with the surrounding images (the other nanowires in the neighbor cells)
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