Hi, Your problem seems to be due to a rounding error. If you replace 0.66666666 by 0.66666667 (twice) it will work.
F. Tran On Mon, 14 May 2012, aeljarrat at el.ub.edu wrote: > Dear WIEN2k Users and Developers, > > I've been trying to start calculations in a graphene bilayer for a while > now. When executing the "x symmetry" command I always find the message "2 > missing", and then the "case.struct_st" file would be almost empty. In an > older message in the board Dr. Blaha pointed out that this means that the > program is not able to find an appropriate local rotation matrix. I guess > this has to do with a problem in the symmetry of the system as it is > designed in my struct file, but I haven't been able to fix the file for > good. > > The struct file can be found together with this mail. In order to generate > it a graphene bilayer, without specifical spacegroup (just "Hexagonal") > and 4 atomic positions, was prepared using StructGen. Then, the programs > "nn" and "sgroup" fixed the struct file to its current form. This programs > run without any strange complain. > > I'm using an updated WIEN2k version, working under Ubuntu 10.04.4 LTS. > Also, with this mail a copy of my OPTIONS file can be found (for if the > problem has to do with my compilation). It should be enough with these > files to reproduce the problem, but if someone is willing to help and > needs some more information I'll be glad to share with him. > > Thanks for reading and in andvance for any help, > Sincerely, > Alberto Eljarrat Ascunce > Departament d'Electr?nica, > Universitat de Barcelona.