--Mattlarch> feff6l('feff_Co.inp')you'll get a Feff6l input file -- running this withIf you run that file through WebAtoms, http://cars9.uchicago.edu/Hi Hanyu,Sorry for the confusion. The 'Co.inp' file you attached is actually an Atoms.inp file, not a Feff6 or Feff8 input file.webatoms?url=http://cars9. uchicago.edu/atomsdb/Co.inp To run Feff8l, you'll have to generate a Feff8 file from WebAtoms (see attached for your Co.inp)
will generate `feffNNNN.dat` files that you can use to define Feff Paths, as the examples show...To use that to create feffNNNN.dat files, uselarch> feff8l('feff8_Co.inp')or, using feffrunner for Feff8 inputs and from python, use:import larch
from pylab import loadtxt
from larch import Group
from larch import Interpreter
from larch_plugins.xafs import autobk
from larch_plugins.xafs import feffrunner
from larch_plugins.xafs import feffdatsession = Interpreter()
feff = feffrunner.feffrunner('feff8_Co.inp',_larch=session) # run Fef8:feff.run()# OR explicitly run all Feff8 modules in orderfeff.run(exe='rdinp')
feff.run(exe='pot')
feff.run(exe='xsph')
feff.run(exe='pathfinder')
feff.run(exe='genfmt')
feff.run(exe='ff2x')# create a Path from a feffNNNN.dat file:testPath = feffdat.FeffPathGroup(filename='feff0001.dat', _larch=session) feffdat._path2chi(testPath,_larch = session)
print(testPath)
print(dir(testPath))####Hope that helps....
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