fislam
fislam created new topic Nodes calculation of semimetals with supercell.
2019-07-05 13:06:02
Hi, I am interested to calculate nodes of Na3Bi Dirac semimetals. It produces expected result, two Dirac nodes and zero chirality, when I use conventional unit cell.  But I am trying to calculate what happens to the nodes when I add impurity. So I created a 1 × 1 × 2 supercell and added an impurity. Strangely, it gives hundreds of nodes with non-zero chirality for N+1 and also for N-1 occupied Wannier functions. Just to check, I repeated calculation for the same supercell but with no impurity i.e. a pure 1 × 1 × 2 supercell.  It should have produced the same result as the conventional unit cell but unfortunately, it is also showing very large number nodes, which doesn't make sense. The DFT and the Wannier90 bands are in good match, so I am wondering if there is any special requirement for supercell calculation with WannierTools. Or do I need to provide any additional information in the wt.in file for Nodes calculation.   Regards, Fhokrul  
Please sign up or sign in to like or write comments on this post.
Comments
Visiting: 71,803 views