Re: FEFF Potentials

[Jeff Terry <terryj@iit.edu>]

While this works for some calculations, you will eventually not be able 
to calculate xafs due to the failure to read back one of the written 
files. I have used this to calculate the DOS though.

Jeff


On Thursday, September 12, 2002, at 06:24 AM, Gilles Hug wrote:

> > Is there a way to have more than 8 different POTENTIALS with FEFF 8.2?
> >
> > To calculate XANES for molecules with different types of ligands it 
> > would be desirable to have at least 16 unique potentials. Can one 
> > change that or is the limitation necessary?
>
> it is necessary to recmpile the code with nphx = 16 in the lines :
>
> c      max number of unique potentials (potph)
>        parameter (nphx = 7)
>
> Gilles
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