Andrew Shyichuk

Dear Jerry, I've skipped the hr part for now. Other than that yes, it does work.

Dear Kay, Got the code, works wonders. Thanks!

Dear users, I am using this old Wannier90 thread for a new question. Namely, elk does not produce UNK00001.1 file and that makes plotting with Wannier90 impossible. Is there a reason for that, and how can this be implemented? Thank you

Dear Developers, I've noticed that the xlwin=[xlwin,str] line in readinput.f90 does not work, at least with some compilers. The produced array of lines contains gibberish and the line read last that ends up in the first element. My compiler is Intel 2022.1.0 and Elk is 9.2.12. My fix is a primitive one that works :) I created the additional xxlwin in modw90.f90, and in readinput.f90 the respective case reads: case('xlwin','wannierExtra') if (allocated(xlwin)) deallocate(xlwin) if (allocated(xxlwin))...

Congrats, and welcome to the "fiddling around with compilation" club.

Dear Swati, You've posted in an unrelated topic, but oh well. Warnings at the first few loops are no problem as long as they go away later. The problem shows up at a magnetic stage indicating that RMT's are likely not the issue. Metals are not really my thing, but'd say - try looking into +U approaches or an MGGA functional (RPP works well with elk). Both are quite some rabbit holes to fall into, but you might be having a strongly correlated system on hand, and those require special treatment. Look...

Alrighty, solved. I used ptnucl=f to make the nuclei non-point - as I suspected the DFT functional doing oddball things around the nuclei. Removing this option (which is internally set to t) solved the problem.

Dear Users, I found a peculiar case related to my adventure with phosphates. After some struggle with convergence issues of a mixed Sr-Y phosphate (energy suddenly jumping up after 5-10 loops), I've kind of solved it by making phosphorus the first specie, which resulted in base offset to P (center of PO4 group moved to the origin). This solved the jumping energy completely, and uncovered the subject of this post. The energy converged to about 1e-6 while the RMS-potential kept oscillating below 1e-3....