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
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
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
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.
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
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
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
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
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
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.
_
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
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
12 matches
Mail list logo