[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[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>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>>
>>
>>
>>    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>    WWW:
>>
>>    http://info.tuwien.ac.at/theochem/
>>
>>  --------------------------------------------------------------------------
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
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