[Wien] aim in CXY

[L. D. Marks]

I believe I found it. The "error" occurs because in aim (at present) you 
must have the atoms labelled "-1", "-2" etc in order. I'll see if I can 
trap this and send an update to Peter.

On Mon, 21 Nov 2005, Peter Blaha wrote:

> 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
> --------------------------------------------------------------------------
> 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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>

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
-----------------------------------------------