[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Peter Blaha]

Send me your case.outputst file to my private email.

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>
>         <mailto:blaha at theochem.tuwien.ac.at
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>
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>
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>
>     --
>     Peter Blaha
>     Inst.Materials Chemistry
>     TU Vienna
>     Getreidemarkt 9
>     A-1060 Vienna
>     Austria
>     +43-1-5880115671
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671