[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Peter Blaha]

Hi,
I could verify your problem.

Symmetry was not adapted for such a simple monoclinic CXZ case (with only one atom at the origin).

Replace rstruc.f in SRC_symmetry by the attached file and recompile.

Thanks for reporting

Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:
> Dear all WIEN2k user
> I have a problem during the initialization of very simple structure. this is my structure:
>
> Al
> CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
>               RELA
>    7.636043  6.156375  7.636043 90.000000 90.00000 138.091152
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 8
> Al1        NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 13.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
 >   0
-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
-------------- next part --------------
A non-text attachment was scrubbed...
Name: rstruc.f
Type: text/x-fortran
Size: 20395 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110519/96ece644/attachment.f>