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[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Roman,

roman.breiter@uvt.uni-erlangen.de wrote:
> I am trying to optimize an organic structure.
> abinit 4.1.3 (and 4.2.3, both ifc versions) break at line 276 in bonds.f with 
> the message:
> ----------------------------------------
> Input/Output Error 169: Output file capacity exceeded
>    In Procedure: bonds
>         At Line: 276
>       Statement: Formatted WRITE
>            Unit: Internal File
>   Record Number: 1
> End of diagnostics
> ------------------------------
> I tested it, and its really this line! The internal file is 'message'. As far as I understand it, this line should never been reached with the exception if there is a bug. 
> Can anybody help please? What could I check or change? Are the circumstances known when it occurs?
>
> I think there is a similar message reported: convergence difficulties and Bug 
> report -- Tue, 24 Jun 2003 08:28:36
>
> Thanks in advance
> Roman

There is indeed a "minor" bug in this line : the error message is not 
correctly formatted !
You can replace line 276 by
    write(message, '(5a)' )ch10,&

When you correct the format, you get the following (correct) error message :

bonds : BUG -
 Did not succeed to generate a reliable list of bonds
 since tmax is exceeded.

This error message is not particularly informative ! But when looking at the 
"bond"
routine, one sees that likely the value of coordn is likely too large.
And coordn is determined, in the calling routine "scfcv", by "prtgeo".
You did not sent the input file, so I am not able to check whether
this is the problem. If your value of prtgeo is too large,
you might exceed the maximum allowed number of neighbours in the neighbour
list ...

These problems should be corrected in v4.1.4 and other forthcoming versions.

Good continuation,
Xavier Gonze