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Questions tagged [wien2k]

For questions about the software WIEN2k.

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Correct method for structure optimization using DFT tools

Lets's say I want to start off DFT calculations for a material whose experimental cell constants are known. So I have two ways to get the correct structure to later on calculate, say, band structure ...
AbPhys's user avatar
  • 741
6 votes
1 answer

Isolated atom calculation in Wien2k

I am not able to do Isolated atom calculation for finding out Formation energy in WIEN2k. I don't know where I am going wrong, which steps are wrong. Can anyone please list me the steps? What I tried ...
epsilon02fft's user avatar
  • 1,522
3 votes
0 answers

BoltzTraP : getting the error 'segmentation fault'

I am doing some calculations with Quantum Espresso and wanted to calculate the electronic conductivity of my 2D nanosheet using BoltzTrap. After the successful creation of the BoltzTraP.def and the ...
Youssef Chlikhy's user avatar
1 vote
0 answers

Relax calculation in Wien2k

Can someone help me with the steps to take to perform Relax calculation of a structure in WIEN2k? Then further what to keep in mind while performing strain calculation on the structure for the relax ...
epsilon02fft's user avatar
  • 1,522
3 votes
0 answers

Convex hull calculations with WIEN2k

How does one do the calculation of a convex hull with the WIEN2k code for the formation energy of alloys?
Moussa Rabah's user avatar
9 votes
0 answers

How to do parity analysis of band extrema?

To check whether electronic transitions are allowed between valence band maximum (VBM) and conduction band minimum (CBM) as per Laporte's rule, the parity of VBM/CBM is needed to be known. This paper ...
AbPhys's user avatar
  • 741
7 votes
1 answer

Some questions on and case.energyso in WIEN2k

In WIEN2k, the subprogram lapwso will generate both and case.energyso files. ...
Zhihui's user avatar
  • 111
10 votes
2 answers

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 ...
ismail benaicha's user avatar
17 votes
5 answers

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 ...
epalos's user avatar
  • 4,869
18 votes
1 answer

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 ...
sonia rani's user avatar
13 votes
1 answer

How to make heterostructure/heterojunction structure?

How can I make a heterostructure or a heterojunction of ZnO/MgZnO for optimization with WIEN2k code?
Nissan Linaa's user avatar