Sorry, I was on vacation, so it took a bit of time until I could look at your issue.

There are a number of issues in your inp.xml file. For example you define multiple local orbitals with the same parameters and you also define local orbitals for states that you actually treat as core electron states. But even beyond these aspects you seem to have a tricky system you want to describe. I created a new Input file for the same system that seems to work. Maybe you still have to perform a few adjustments for that input, but it may be a good starting point for you. I attach it. Right now I'm unsure whether there is also some problem on the code level present. It may be that there are issues with local orbitals for your system. The input I provide does not use any local orbitals.

NOTE: The input I provide has a newer version number than what you used. You might have to adapt it also with respect to this.

1. What version of FLEUR are you using?
2. Could you attach (with some renaming) out.xml files for calculations with and without LOs for the same finite q point?

I did calculations for both setups and for q=(0.0 0.5 0.0) and q=(0.0 0.0 0.0). At the moment I cannot really say what is going wrong, but the calculation with LOs looks slightly suspicious to me because of two observations. 1) The Fermi energy changes a lot between the two different q. 2) A considerable amount of charge has to be "corrected" for the q=(0.0 0.5 0.0) calculation, i.e., the output of the valence charge is inaccurate and thus it has to be automatically corrected. I'm unsure about the cause for this. It might be a good idea to investigate the band structures and density of states for both setups for the q=(0.0 0.5 0.0) case. Maybe there is something wrong in one of them. At first sight the l-projected charges in the MT spheres seem to be reasonable in all calculations. But as mentioned, probably in one of the setup something is going wrong.

Dear vini,

I just retried the calculation for q=0.0 and q=0.5 with the new MaX 7.0 release of FLEUR. Your inputs with and without LOs now lead to energy differences between these two q values that agree with a deviation of about 1-2%. So: The bug with spin spirals and LOs is fixed in this new release.

What I also saw is that the energy difference is twice the value that you showed in the plot. Maybe you write mRy, but use mHtr which is actually directly available as output or you write out the energy difference per Gd atom or something similar.

Best, Gregor.