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. -------------- next part -------------- A non-text attachment was scrubbed... Name: Generated2.struct Type: application/octet-stream Size: 1684 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120514/cf534962/attachment.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: OPTIONS Type: application/octet-stream Size: 532 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120514/cf534962/attachment-0001.dll>
