Hello everyone,I'm trying to calculate some local DOS with FEFF. I needed more potential sites, so I modified nphx to take a value of 16. Also, I had to modify the maximum number of atoms in the pathfinder to 2000. The LDOS calculation goes well up to 10 unique potentials. However, when the number of unique potentials is 11, FEFF crashes after doing the FMS part of the code. The text of the error is as follows:
Preparing plane wave scattering amplitudes...
Searching for paths...
Rmax 9.7560 keep and heap limits 0.0000000 0.0000000
Preparing neighbor table
Internal path finder limit exceeded -- path list may be incomplete.
Paths found 0 (maxheap, maxscatt 60000 6)
Eliminating path degeneracies...
Plane wave chi amplitude filter 2.50%
Unique paths 0, total paths 0
Calculating EXAFS parameters...
Curved wave chi amplitude ratio 4.00%
Discard feff.dat for paths with cw ratio < 2.67%
path cw ratio deg nleg reff
forrtl: severe (66): output statement overflows record, unit -5, file
Internal Formatted Write
I have also attached the whole output of the calculation for if anyone wants to check the details. Does anybody have any idea where the problem is?
Thanks in advance, Angel Garcia
Attachment:
nohup.out
Description: Binary data