[Ifeffit] A simple question regardng the 'chi' in the xmu.dat file (FEFF8)

[bruceravel1 at gmail.com]

Hi Deok-Yong,

I was really hoping that someone from the Feff project would respond
to this.  

I certainly agree that column 4 seems to be reported inconsistently
with columns 5 and 6.  So you are correct that there seems to be a
problem with feff8.

I don't do a lot of XANES calculations these days and it has been
several years since I contributed directly to Feff.  So I am not
really in a position to resolve your problem.

Hopefully one of the Seattle folk will look into this....

B



 > Dear Ifeffit users:
 > 
 > Hello, I have a simple question regarding the 'chi' in the xmu.dat, an output
 > file of FEFF8. I wish I could get helps from you to resolve this.
 > 
 > As far as I know... in the xmu.dat file from Feff6, mu=mu0*(1+'chi') as it
 > should be, but in the xmu.dat file from Feff 8, the 'chi' written in the
 > xmu.dat is a rescaled one by mu0/(mu0 at edge+tens eV) so that mu should be
 > equal to mu0+'chi'.
 > 
 > I checked up for FEFF8.4 by turning on and off the FMS card, and found that
 > with the FMS card, mu = mu0+'chi', while without the FMS card, mu is quite
 > close to or same as mu0*(1+'chi') instead of mu0+'chi'. 
 > 
 > Please help me to find which one is correct. Attached are the Feff.inp and the
 > resultant xmu.dat for ZnO.
 > 
 > Thank you all.
 > 
 > Best Regards,
 > Deok-Yong Cho
 > Post-doctoral researcher at RWTH Aachen, Germany *
 > _______________________________________________
 > Ifeffit mailing list
 > Ifeffit at millenia.cars.aps.anl.gov
 > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

-- 
 Bruce Ravel ------------ bruceravel1 at gmail.com
 Homepage --------------- http://xafs.org/BruceRavel
 EXAFS software --------- http://github.com/bruceravel/demeter/