Re: [Wien] Inconsistency in kgen

Dear Prof. Peter Blaha, Thank you very much for your new fix. I have another question. When we generate an fbz 10x10x10 non-shifted kmesh for CaFe2As2, the klist file contains 1000 points. However, many of these points fall outside the 10x10x10 range. For example, the 560th point is listed

[Wien] Possible reasons for not getting plasma frequency.

Dear Community, Hello. Requesting your kind guidance regarding the simulations of LiTiPO4. I have attached the struct file of LiTiPO4. I am using a RKMAX of 8 and have tried with multiple K points from 100-8000. All the convergences were successful without any error (version 21.1, parallelly

Re: [Wien] Basic question of convergence of structure

Dear Prof. Marks and Wien2k users, The structure 2 is taking almost 150 iterations for each structure (during volume optimization) and at each step I have to change iqtslave to 0 as there appears an error semicore band ranges are too large. After converging with iqtslave 0 I am changing it