February 2010 - Ifeffit - millenia.cars.aps.anl.gov

Bruce ayuda, problemas con athena
by Jaziel Soto 14 Feb '10

14 Feb '10

Me encuentro usando el athena 0.8.061 y el ifeffit 1.2.11c instalado en windows vista de 32 bits. Tengo puesta la compatibilidad de windows xp service pack 2, ejecutándolo con privilegios de administrador y después de haber trabajado algo, cuando quiero grabar los .prj no pasa nada. Entonces lo que trabajo no tiene sentido por que no lo puedo guardar.

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Lanthanides convergence
by Eugenio Otal 09 Feb '10

09 Feb '10

Hi, I am performing some simulations for Er2O3 and found that the best agreement with experimental data are found when I use UNFREEZEF card. With this card I find some coditions I cannot acchieve convergence, I atach the inp and output files. At the end of the output fila I find: Electronic configuration iph il N_el 0 0 1.601 0 1 1.494 0 2 10.380 Found bad counts. Occupation number in getorb is 1.000 Will repeat this iteration 0 3 0.656 1 0 0.371 1 1 6.451 1 2 1.822 1 3 9.026 2 0 1.985 2 1 5.571 2 2 0.000 2 3 0.000 Core-valence separation WARNING: fatal error in subroutine corval. Try to reduce ca1 in SCF card. If does not help, SEND bug report to AUTHORS CORVAL-1 I tried to change the ca en SCF card and no good results. Thanks in advance, euG

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Iffeit oin snow leopard
by Jose Mustre 05 Feb '10

05 Feb '10

Hi Jeff, I would like to try the beta version of iXAFS for Snow Leopard. We have here in Cinvestav-Merida sevral MAC Pros's with Snow Leoprad, and we have been relying on iFeffit for our ddata analaysis. So I would appreciate very much to have this version. Thanks very much, Jose Jose Mustre Departamento de Fisica Aplicada Cinvesatv-Merida 999 942-9435 mustre(a)mda.cinvestav.mx

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consultation
by 康明亮 04 Feb '10

04 Feb '10

Dear, I want to to ask a question about using Linear Combination Fitting in Athena. I normalized all the references(measured in transmission mode) and samples (fuorescence mode) with Athena, and then wish to use LCF to quantify each unique component in the samples. But I noted that the normalized samples spectra had lower height at the white line peak than any references(shown pic-1.emf in annex), thus the fitted spectra were also higher than the original sample spectra (shown pic-2 and -3.emf in annex). I do not know why? I also attached all the original data(before normalization). Wish to obtain guidance from you. Thanks! Best wishes Mingliang

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