Re: [Wien] LAPW2: semicore band-ranges too large [QTL-B] error

This problem is about "LAPW2: semicore band-ranges too large" not for band gap too large it was by mistake. I went through the FAQ [ http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html] and mailing list and followed all possible ways (PRATT, -in1new, MSR1a, reduced mixing, removed LOs for

[Wien] band gap range too large

Hello, Could you please suggest me how to overcome the bandgap too large (ghost band also) issue in below structure? I tried all possible ways (PRATT, -in1new, MSR1a, reduced mixing, removed LOs for heavier atom, reduced rmt, set scf for loose convergence parameters and all that I came to know

Re: [Wien] MAE calculation-lack of the same symmetry like crystal structure.

Hi, I can see from your table that the differences get smaller with increasing k-mesh. I suspect that the shifting of the k-mesh may cause the problem (and these problems get smaller when the k-mesh is increasing). Please check with non-shifted (gamma centered) k-meshes. Regards On

[Wien] MAE calculation-lack of the same symmetry like crystal structure.

Dear Prof. Peter Blaha and wien2k users, excuse me for seed this message twice again because this problem is so important for me and I am very very very looking forward for your reply!!! I try to calculate the MAE of two-layer Co2FeAl film with total energy method as mentioned in