[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Peter Blaha]

> I have copied this file and complied it. But still i am getting this error.

Did you copy the new executable ???

File copied.
cd $WIENROOT/SRC_symmetry
make
cp symmetry ..


> I checked with diffident version 09.2, 10.1, and 11.1 all of them were
> doing same thing.
> Please tell me if i have to do something more
> Thank you very much
> Rostam
>
> 2011/5/19 Peter Blaha <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>
>
>     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
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671