[Wien] case.insp limit

[Michael Gurnett]

Thanks Peter, I will try it. Just a thought couldn't the label part be 
changed so that if more than 3 atoms are in the list it just prints a 
message like "label to long" or "jatoms exceeds 3" or something like that.

Michael
----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, April 13, 2005 8:25 AM
Subject: Re: [Wien] case.insp limit


> 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/
> --------------------------------------------------------------------------
>
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