Questions tagged [wien2k]

For questions about the software WIEN2k.

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8
votes
2answers
172 views

inconsistent behavior between band structure and density of states

I'm a beginner in DFT calculation. I have performed a DFT calculation on CuCoSnSe using PBE-GGA on Quantum Esspresso. When I plot the band structure and the total DOS, the band structure shows a ...
13
votes
4answers
275 views

What are some open-source all-electron DFT alternatives to Wien2K?

Since the beginning of the century, Wien2K has proven to be a very powerful player in computational condensed matter and materials physics. Wien2K is an all-electron periodic DFT code based on the ...
17
votes
1answer
263 views

How does the mBJ potential give an accurate band gap as compared to LDA and GGA?

I am not able to understand the literature on how the modified Becke-Johnson(MBJ)$^{[1]}$ potential gives an accurate bandgap. Can someone please help? Thank you. The formula for the potential can be ...
13
votes
1answer
259 views

How to make heterostructure/heterojunction structure?

How can I make a heterostructure or a heterojunction of ZnO/MgZnO for optimization with WIEN2k code?