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