[Wien] aim in CXY

[Peter Blaha]

I can confirm that in the present AIM version it could be possible that
the non-equivalent atoms cannot be found because lack of support for
all these centered lattices. It will be included in the next
release, but otherwise this problem causes a clear "STOP" in aim.

The messages with "Reduction failed" are probably NOT of importance.
Most likely one can reduce the number of these messages by a different order
of symmetry operations (put identity as first operation in case.struct)
or by increasing NSHELL in case.inaim. (but this increases cpu time)

This message comes because it does
not find an equivalent atom several unit cells away, but should not harm
(to my understanding, it would have been better when one could cut
this "gradient following" at such large distances - it would also save time.

But since this code is a "contributed" program, such details are difficult
to change.

I have not tested explicitly CXZ lattices at the moment, but had such
message in many of the outputaim files. Even when getting rid of these 
messages by the two messages mentioned above, the results did not change.

Regards

> Has anyone had problems with aim for a CXZ cell (code without the recent CXZ
> correction). I have a very large number of the "Errors" below (with a final
> crash with NSTEP > maxfo11 which I think I know about).
> 
> Numerous cases of the following occur
>  Reduction failed (wrong symmetry oper) r-reduc > rmt          17
>    7.50327866049620        1.60000000000000        7.43279230876049
>    11.8083563213619        8.44770156885564       0.975599463065190
>   -6.88264502205209       -2.82428643114436
>  Error in reducing vector  0.000000000000000E+000  0.000000000000000E+000
>   0.000000000000000E+000
>  Original vector   7.43279230876049        11.8083563213619
>    8.44770156885564
>  Original vector hex coord  0.424645235000000       0.165107230000000
>   0.749442030000000
>  REDUCTION FAILED !!           1   7.43279230876049 11.8083563213619
>    8.44770156885564        1.69695118937834       0.000000000000000E+000
>   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
>   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
>   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
>   0.000000000000000E+000  0.000000000000000E+000
> 
> 
> Note: if you have an old email address for me, please note that "nwu" has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
> 
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> 


                                      P.Blaha
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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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