Re: nphx > 7 ............

[Jeff Terry <terryj@iit.edu>]

Hi Glenn,

I was able to get FEFF to go farther in the calculation than that with 
a larger number of potentials. Where I ran into difficulty and finally 
gave up was when the output of calculations could not be read in by 
later modules.

I did report this as a bug/feature a few years back. I hope that it 
will be fixed in Feff9.

Jeff



On Feb 18, 2005, at 3:04 AM, G. Jones wrote:

> Hi,
>
> I have recently received FEFF8 and have been doing some trial 
> calculations and have come across a problem that has been deiscussed 
> previously on this list...... that of the limit in the number of 
> potentials that can be included in a calculation. I have tried 
> changing the value of the paramaters and the memory alocated to the 
> the charater variables as suggested but the code then fails at another 
> point. Even with a compiled version of the code with nphx = 9 I get 
> the following the error when running the simple sf6 example job: 
> [gj224@byrhtnoth sf6]$ ../feff82_morepot.x
> Feff 8.20
> Use NOHOLE to calculate without core hole.
> Only ihole greater than zero are allowed.
> RDINP
>
> However if I use the standard program the job runs fine - 
> unfortunately the standard code is not sufficient for the systems I 
> wish to study........
>
> Does anyone have a further way round this issue?
>
>
> --
> ___________________________
>                           Glenn Jones                
> ___________________________
>                            Department of Chemistry    Lensfield Road   
>           University of Cambridge    UK                         CB2 
> 1EW
> 01223 336508               ___________________________