[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

[Rostam Golesorkhtabar]

Sorry, I can not understand what do you mean B2/m symmetry?

2011/5/19 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>

>  Have you converted your structure to B2/m symmetry?
>
>
>  ------------------------------
>
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Rostam
> Golesorkhtabar
> *Sent:* Thursday, May 19, 2011 2:07 PM
> *To:* Wien at zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX
>
>
>
> 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
>
>    4      NUMBER OF SYMMETRY OPERATIONS
>
>  1 0 0 0.00000000
>
>  0 1 0 0.00000000
>
>  0 0 1 0.00000000
>
>        1
>
> -1 0 0 0.00000000
>
>  0-1 0 0.00000000
>
>  0 0 1 0.00000000
>
>        2
>
> -1 0 0 0.00000000
>
>  0-1 0 0.00000000
>
>  0 0-1 0.00000000
>
>        3
>
>  1 0 0 0.00000000
>
>  0 1 0 0.00000000
>
>  0 0-1 0.00000000
>
>        4
>
>
>
> If you execute  x symmetry you will see this message at the END of
> case. outputs file:
>
> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
>
> And suggested struct file of symmetry program is corrupted as well.
>
> Please let me know how can solve this problem
>
>
>
> Thank you very much in advance
>
> Rostam
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110519/3854d519/attachment-0001.htm>