[Wien] case.insp limit

[Peter Blaha]

With this error it becomes quite clear.
On line 432 it writes the atomlist into a variable "label", and you are 
right, this lebel has only space for 3 atoms. 

Since this label is used anyway just to remember what you have drawn here, 
I propose the following restriction: Replace line 432 of spag.f by

         write(label,878) (jatom_list(j),j=1,min(3,jatom))
 
This way the label is restricted to show only 3 atoms, but the error 
should be gone. (A "generalization seems difficult, since somebody may use 
100 atoms and a corresponding label would be very long).

Let me know if this works.

> I have 35 atoms to choose from. Any combination (well atleast all the ones I
> tried) worked. Add one more atom to the list and I get the following error
> 
> Input/Output Error 169: Output file capacity exceeded
> 
>   In Procedure: main program
>        At Line: 432
> 
>      Statement: Formatted WRITE
>           Unit: Internal File
>  Record Number: 1
> 
> End of diagnostics
> 
> 2.114u 0.330s 0:02.58 94.5%    0+0k 0+0io 12pf+0w
> 
> I'm trying this just using the total switch, so my guess is that somewhere a
> limit is being reached.
> 
> Michael
> 
> 
> 
> ----- Original Message ----- From: "Peter Blaha"
> <pblaha at zeus.theochem.tuwien.ac.at>
> To: <wien at zeus.theochem.tuwien.ac.at>
> Sent: Tuesday, April 12, 2005 7:57 PM
> Subject: Re: [Wien] case.insp limit
> 
> 
> > I'm not aware of this limit and don't think it exists.
> > There is a limitation however, and this is that the "type" must be the
> > same for all atoms (in other words you cannot presently add atom1 pz + px
> > character).
> > 
> > > A while ago Peter mentioned that it was possible to have a number of atoms
> > > in the Jatom list for character plotting.However, it seems to be limited
> > > to 3. I looked in the spaghetti.f file but was not able to see where this
> > > limit comes from. Is it possible that this limit be increased in the
> > > future, and also how do I change it myself
> > > 
> > > Thanks
> > > Michael
> > > ----------------------------------------------------------------
> > > Michael Gurnett
> > > Dept. of Physics,
> > > Inst. of Engineering Sciences, Physics and Mathematics,
> > > Karlstad University,
> > > S-651 88 Karlstad, SWEDEN
> > > Tel. +46 54 700 2175, Fax. +46 54 700 1829,
> > > Mobile phone +46 70 590 6495
> > > E-mail: michael.gurnett at kau.se, WWW: http://www.ingvet.kau.se/fys/
> > > -----------------------------------------------------------------
> > > 
> > 
> > 
> >                                      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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> > 
> 
> 
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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/
--------------------------------------------------------------------------