[Wien] Distortion in Band Structure

Respected Prof. P. Blaha Sir, First of all I am very grateful for your response. Sir,I choose RKmax for LaAs is 7.0 and RMTs are 2.39 for both. When I changed RKmax (on your suggestion) then I got correct band structure. Thank you once again. ** *With kind Regards * -- SANJAY KUMAR SINGH. Research

[Wien] Distortion in Band structure

What is your RKmax and what are your RMTs ? The "fluctuations" are for the La-4f bands and these states require either a larger RKMAX or you should choose a larger La RMT (as compared to As-RMT). JUPHY SANJAY schrieb: > Respected Prof. P. Blha and all wien2k users, > Sir, When I am plotting ba

[Wien] Distortion in Band structure

Respected Prof. P. Blha and all wien2k users, Sir, When I am plotting band structure of lanthanum arsenide. We found fluctuations above the Fermi level.The band structure are attached with this mail.Sir, I am not able to find the solution for the above problem.Sir, may I requester you to kindly he