feff8.2 rmax vs ratx check

[Peter Pfalzer <peter.pfalzer@physik.uni-augsburg.de>]

Hi all,

I upgraded from feff800 to feff82 and found some strange behaviour (with 
the precompiled DOS version as well as with the version I generated 
myself from the downloaded source code on an AIX system):
During my EXAFS calculations I always got the warning message

   WARNING:  rmax > distance to most distant atom.
             Some paths may be missing.
             rmax, ratx   1.00000E+01  0.00000E+00

although the most distant atoms in the input file were at 15A.
I compared the source code of both feff versions and found the line

         if (rtmp .gt. ratx)  ratx = rtmp

(subroutine paths, line 18933 in feff800.f) but not in feff82.f. After 
inserting this line after line 19032 into the respective feff82.f 
subroutine, the behaviour of the warning message appears correct.

As I don't know fortran well and since I'm not familiar with the 
detailed structure of feff, I'd like to know whether my "bugfix" is 
complete or if the omitted setting of ratx affects other parts of the 
program as well.

Thanks,
Peter

PS: Somewhere I read that reports on portability problems are welcome. 
Here is a minor one: To compile feff on our AIX 4.3 machine I had to 
rename the subroutine "trap". Otherwise I got an error message 
complaining about the wrong number of parameters for the INTRINSIC 
subroutine trap.
--
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Peter Pfalzer
Universitaet Augsburg                    Tel: +49-821-598-3215
Lehrstuhl fuer Experimentalphysik II     Fax: +49-821-598-3411
Universitaetsstr. 1
D-86135 Augsburg
Germany                   Peter.Pfalzer@physik.uni-augsburg.de
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