calculation using FEFF stop after 4 SCF interactions
Dear FEFF users, 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.
Could anyone help me please to solve this problem? I´m sending my FEFF.inp file in attach
Thank you in advance,
Regards Valmor Valmor Roberto Mastelaro Grupo Crescimento de Cristais e Materiais Cerâmicos Instituto de Física de São Carlos Universidade de São Paulo São Carlos - São Paulo Brazil Tel: 55 16 3373-9828 Fax: 55 16 3373-9824 e-mail alternativo: vmastelaro@gmail.com No virus found in this outgoing message. Checked by AVG. Version: 7.5.524 / Virus Database: 270.2.0/1494 - Release Date: 6/10/2008 7:22 AM
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/
Hi Matt, You used to have an ifeffit dll available for Windows that had a maximum of 1024 paths. Is that still the case? --Scott Calvin Sarah Lawrence College
Hi Scott,
Hmm, I guess not... I'll make these and post soon.
--Matt
On Tue, Jun 10, 2008 at 8:30 PM, Scott Calvin
Hi Matt,
You used to have an ifeffit dll available for Windows that had a maximum of 1024 paths. Is that still the case?
--Scott Calvin Sarah Lawrence College _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
participants (4)
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Bruce Ravel -
Matt Newville -
Scott Calvin -
valmor