[Wien] graphene bilayer 2 missing symmetry

[tran at theochem.tuwien.ac.at]

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'Electrònica,
> Universitat de Barcelona.