On Tuesday 10 June 2008 15:41:10 valmor wrote:
I´m trying to calculate the XANES spectra of PbZr0.65Ti0.35O3 cubic phase. I obtained the FEFF.inp file from atoms using the crystallographic data that I founded on the literature.
After starting the FEFF program (FEFF version 8.2), the calculation stopped after 4 SFC interactions and I could not identify where is the problem.
Hi Valmor, I don't know if this is relevant for you, but today I found that it made a difference whether I used g77 or gfortran on my linux machine. With gfortran, feff8 would die the first time it entered the rdpadd subroutine. Recompiling with g77 avoided that problem. B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/