[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Rostam Golesorkhtabar]

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

> 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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