[Ifeffit] calculation using FEFF stop after 4 SCF interactions
bravel at bnl.gov
Tue Jun 10 16:27:06 CDT 2008
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.
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.
Bruce Ravel ------------------------------------ bravel at bnl.gov
National Institute of Standards and Technology
Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
Upton NY, 11973
My homepage: http://xafs.org/BruceRavel
EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
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