Dear Paolo, Thanks for your response. Yes, tetrahedra should work, but for large unit cells (108 atoms) I have problems because to obtain reasonable results the k-mesh must be somewhat dense and I have a problem where the wfc occupy more terabytes than allowed by the computer systems. I think I can combine a coarse Monkhorst-Pack mesh with a dense mesh, but I have doubts on how to set the weights at the interfaces between the coarse and the dense mesh. I guess I should read on self-adaptative integration algorithms. Doing that, I think I can run epsilon.x with with groups of few k-points and add the dielectric functions obtained for each set.
>> Is there any available tool or method to generate non-uniform k-point >> grids (and weights) useful to sample the van-Hove singularities in the >> DOS or the joint DOS for calculations of dielectric function? >not that I know. If however the goal is to obtain correct van Hove >singularities, with tetrahedra you should obtain them. Best regards, Eduardo Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/emenendez ?Science may be described as the art of systematic oversimplification.? Karl Popper -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140722/b143397f/attachment.html
