[Wien] graphene bilayer 2 missing symmetry

[aeljarrat at el.ub.edu]

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'Electrònica,
Universitat de Barcelona.
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