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Re: Feff8.2 Xanes edge energy seems to be off +9ev
Dear feff_users,
I'm relatively new at feff. I'm trying to calculate the xanes edge
for pertechnetate with feff8.2. This version of feff seems to
calculate the pre-edge of pertechnetate quite well and the shape of
the xanes edge also seems ok,
So be happy!
but the energy of the edge seems to be off +9eV from our
experimental data. I'm including the feff.inp i used as an
attachment. Does anyone have a clue what happens?
Don't worry too much about that: you are calculating xanes for a
molecule and ther is no outer sphere in feff, so the Fermi level is
not really defined in that case. Just shift your result by 9 eV. Just
a remark concerning your input file: to use SCF 10.0 is not necessary
here because your cluster size is much less than this value (4 will
be enough). Take care of the use of ION card: look at the user guide.
You can comment the LDOS card too: it will save time and it doesn't
seem to be a useful concept for molecule.
Best regards
M. Jaouen
--
__________________________________________
Michel Jaouen
Universite de Poitiers - UFR Sciences - SP2MI
LMP UMR 6630-CNRS
Boulevard Pierre et Marie Curie - Teleport 2
BP 30179
86962 Futuroscope - Chasseneuil Cedex
France
Tel : (33) 5 49 49 67 37
Fax : (33) 5 49 49 66 92
e-mail : Michel.Jaouen@univ-poitiers.fr
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