nphx > 7 ............

["G. Jones" <gj224@cam.ac.uk>]

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?


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Glenn Jones                
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Department of Chemistry    
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University of Cambridge    
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CB2 1EW                                  

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