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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, 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?
thanks,
Eric
--
Eric Breynaert
Labo voor Colloïdchemie
Kasteelpark Arenberg 23
B-3001 Leuven
Tel: +3216321457
Fax: +3216321998
TITLE
EDGE K
S02 0
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 5 0 0 1 1 3
* r_scf [ l_scf n_scf ca ]
SCF 10.0 1
* ixc [ Vr Vi ]
EXCHANGE 0 0 0
EXAFS 15
RMAX 5
NLEG 4
*SCF 15 1 30 0.2 10
* kmax [ delta_k delta_e ]
XANES 15 0.07 0.5
* r_fms [ l_fms ]
FMS 4.0000 1
*
RPATH 1.0
* emin emax resolution
LDOS -20 20 0.1
* ipot ionisation
ION 1 -0.25
MULTIPOLE 2 0
POTENTIALS
* ipot z [label l_scmt l_fms stoichiometry ]
0 43 Tc1
1 8 O
ATOMS
* x y z ipot label comment
0 0 0 0 Tc
1.0136 1.0136 1.0136 1 O
-1.0136 -1.0136 1.0136 1 O
1.0136 -1.0136 -1.0136 1 O
-1.0136 1.0136 -1.0136 1 O
END