[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Peter Blaha]

You are NOT using the modified file but the old version of symmetry !

The case.outputs file must contain more than just 2 lines with atom coordinates:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
     1      0.0000000      0.0000000      0.0000000
     2      3.8180157      6.1497113      3.8180215

it should be:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
     1      0.0000000      0.0000000      0.0000000
     2      7.6360314      6.1430476      0.0000000
     3      0.0000000      6.1563750      0.0000000
     4      0.0000000      0.0000000      7.6360430
     5      3.8180157      6.1497113      3.8180215
     6     11.4540471      6.1363839      3.8180215
     7      3.8180157      6.1497113      3.8180215
     8      3.8180157      6.1497113     11.4540645
Al1       :   8 Atoms, Index    1 to    8


Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar:
> Dear Blaha
> First of all, Thank you for your quick reply.
> I have done all the steps you mentioned in the previous e-mail. Unfortunately i am getting same error.
> Best wishes
> Rostam
>
> On Mon, May 23, 2011 at 4:32 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>         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>
>         <mailto: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
>             Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at>
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>     --
>     Peter Blaha
>     Inst.Materials Chemistry
>     TU Vienna
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                                       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/
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