[Wien] Unable to finish init_lapw. X patchsymm is also not helping.

Dear All, Hope you are doing well. I have been repeatedly trying to initialise the attached struct file. However, irrespective of whatever I am trying (even applying x patchsymm), at the end I am getting this error as shown below. It would be very helpful if anybody could kindly guide me on

Re: [Wien] changed space group of doped supercell

Thanks Dr. Marks for the clue. checking on parameters. Thanking you, A. Kumar On Thu, Jul 27, 2023 at 5:33 PM Laurence Marks wrote: > If sgroup has given you two impurity atom sites, then their environment is > different as that is what sgroup (and other code such as nn) looks at. > Hence

Re: [Wien] hf error -monolayer

Yes, both in0 files are incomplete, leading to the error. Please complete the files in an editor. How did you initialize hf ?   Using the script init_hf at the command line or using w2web ? It is unclear to me how you could come to these incomplete in0 files (unless you started in a new