Harry K

Dear Michael, Thanks for taking a closer look. I look forward to hearing back from you. Harry

Dear Michael, Thanks for the suggestion. I repeated the calculations as you suggested, with vkloff set to 0.5 0.625 0.5. Results are different, but still bizarre (see attached). It's even less clear to me what's going on now. Why should a shift in the k-point change anything? Regards, Harry

Hi All, As a small update (and to try and get some attention), I re-ran these calculations with a cone angle of zero. So the energy should surely be constant as q is varied. But once again I am confused, the energy varies as a function of q even when the cone angle is zero (see attached). I feel I must be missing something now, so any help is greatly appreciated. Harry

Hi All, I'm trying to compute exchange interactions via the magnon spectrum using spin-spiral calculations, but I've run into some issues. I use the example of gamma-Fe to illustrate my problem below (see attached figure). Firstly, I find that the spiral energy does not approach the gamma point smoothly; there is a discontinuity between q=(0, 0, 0) and q=(0.001, 0, 0) for example. Secondly, directions in the Brillouin zone which should be equivalent, (100) and (010), yield different spectra (compare...

Hi Robert, After your self-consistent calculation converges, run a new calculation with tasks=1 and maxscl=1. The latter flag restricts the calculation to a single loop, the former restarts from a given charge density. Make sure you have STATE.OUT and EFERMI.OUT in your directory from the tasks=0 calculation for this to work. Harry

Thanks so much for the detailed explanation Michael, I'll give this a go! Regards, Harry

Dear Michael, Okay, so SYMCRYS.OUT is the file I want. I'm not really sure what it means to "apply" these operations. What exactly do I need to apply them to? Regards, Harry

Hi All, I'm trying to understand how to go from the symmetry reduced set of k-points to the full set over the reciprocal unit cell (RUC). For example, for a articular calculation I set a 5x5x10 k point grid and let the code fully symmetry reduce this down to 30 irreducable k points (KPOINTS.OUT output below for reference). Given the symmetry output of elk (SYMLAT, SYMCRYS etc), how do I go about getting the full set of 5x5x10=250 k-points from these 30? For a particular k-point in the 5x5x10 array...