[Ifeffit] Strategy to obtain cofigurationally averaged EXAFS from MD simulations

Dear users, I want to compute the “average EXAFS spectra” usin 500 snapshots of atomic coordinates from my MD simulations. The idea is to compute the EXAFS spectra for each snapshot and then average the spectra over all snapshots (the so-called "MD EXAFS" approach). I know how to use Artemis to g

Re: [Ifeffit] Strategy to obtain cofigurationally averaged EXAFS from MD simulations

Dear Anatoly, Thank you very much for your reply. Unfortunately, your PRB references did not solve my problems. I am trying to reproduce the results of Cauet et al [J. Chem. Phys. 132, 194502 (2010)]. I basically have over 500 snapshots of a single Zn2+ ion (absorbing atom) in water (O atoms are t

[Ifeffit] Linux command line ff2chi yields no output

Dear users, I was able to install iffefit on linux. From the command line I run: feff6 feff.inp This worked fine and several feff.dat files were generated. Then, I wrote an input script, tmp.iff (shortened list of paths here), for ifeffit as follows: # tmp.iff path(1, file=feff0001.dat, s

Re: [Ifeffit] Linux command line ff2chi yields no output

Dear users, I posted a question on feff6 not yielding the any *.chi output. I was using the feff6 binary in ifeffit. However, I complied the feff6lite f77 code and run it and I got the chi.dat output file--which is exactly what I need. So kindly disregard my previous question. Thank you.

[Ifeffit] What does FEFF stand for?

Dear all, I wish to ask a somewhat novice question: What does the acronym FEFF stand for? Thank you. ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

[Ifeffit] EXAFS

Dear all, I tried computing K-edge chi(k) for a solvated metal ion. For each snapshot, I simply carved out a cluster of radius 6 Ang around the metal. 1. if I set RMAX to say 5.5 in feff.inp, the chi(k) plot looks totally different from the case where the RMAX line is commented out (particularly

[Ifeffit] EXAFS modules

Dear users, Which of the following modules are needed to compute only the EXAFS spectra (that is, chi.dat)?: ipot ixsph ifms ipaths igenfmt iff2x Thank you. ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mai

[Ifeffit] SS and MS contributions to EXAFS

Dear users, I would like to quantify the single scattering (SS) and multiple scattering (MS) contributions to the EXAFS spectra over a range of k values. I adopted the following approach and I would like ask experienced users if my approach is sound: (1) Run a regular EXAFS (default NLEG=8); I as

[Ifeffit] lfms1

Dear users, I have a question about the value lfms1 is the SCF card. What difference does it make if lfms1=0 (solid) versus lfms1=1 (molecule) for hydrated metal ion clusters? My understanding from the manual is that if the metal is the absorber and I am working with cluster, then lfms1=1. However

[Ifeffit] Absorption versus energy plot

Dear users, Can someone kindly explain how I can obtain the X-ray absorption versus energy plot (specifically which file contains the data) in FEFF9. I want to depict a single plot where I can clearly show the XANES and EXAFS regions. Thank you very much. _

[Ifeffit] Correction to radial distance

Dear all, Can an experienced user kindly explain how to obtain the phase shift correction to the radial distance corresponding to FFT(chi(k)). From my chi(k) computation, I have several feff*.dat files (feff0001.dat, feff0002.dat,...,feff00128.dat) because I have 128 paths. How do I us

[Ifeffit] EXAFS with multiple absorbers

Dear users, I would like to know if FEFF8 or FEFF9 can compute the EXAFS when multiple absorbers are present in the sample. Thank you. ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit