[Ifeffit] xmu discontinuity

[Lisandro Giovanetti]

Dear fellows, I am working with feff 8.2 trying to simulate Au L3 XANES and
in every intent I get an xmu with a strong discontinuity near the infection
point. Looking for the origin of this feature I find that is present in xmu0
and in the chi signal. Depending of the value of the Fermi level correction
in the EXCHANGE card the discontinuity changes but I never get it
disappears. Does anyone have a solution to this problem? I send one of the
feff.inp files that I used.



Thank you very much.



Lisandro



TITLE Au Bulk L3

HOLE 4   0   *  Au L3 edge  (11919.0 eV), second number is S0^2



*         pot    xsph  fms   paths genfmt ff2chi

CONTROL   1      1     1     1     1      1

PRINT     1      1     1     1     1      3



EXCHANGE 0 1.0 0.0

NOHOLE

                          *** Radius of small cluster for

                          *** self-consistency calculation

                          *** A sphere including 2 shells is

                          *** a good choice

                          *** l_scf = 0 for a solid, 1 for a molecule

*         r_scf  [ l_scf   n_scf   ca ]

SCF 5.8 0

*AFOLP 1

                          *** Upper limit of XANES calculation.

                          *** This *must* be uncommented to

                          *** make Feff calculate full multiple

                          *** scattering rather than a path expansion

UNFREEZEF

*         kmax   [ delta_k  delta_e ]

XANES 5.0 0.05 0.05

                          *** Radius of cluster for Full Multiple

                          *** Scattering calculation

                          *** l_fms = 0 for a solid, 1 for a molecule

*         r_fms     l_fms

FMS 6.5 0

RPATH 6.5

NLEG 3

                          *** Energy grid over which to calculate

                          *** DOS functions

*         emin  emax   eimag

LDOS -20 20 0.5



                          *** for EXAFS:  uncomment the EXAFS card



POTENTIALS

*    ipot   Z  element            l_scmt  l_fms   stoichiometry

       0    79   Au                   3      3       0.01

       1    79   Au_2                 3      3       1

       2    79   Au_3                 3      3       1

       3    79   Au_4                 3      3       1





ATOMS                          * this list contains 887 atoms

*   x          y          z      ipot  tag              distance

    0.00000    0.00000    0.00000  0 Au1             0.00000

    2.04000    2.04000    0.00000  1 Au1_1           2.88500

   -2.04000    2.04000    0.00000  1 Au1_1           2.88500

    2.04000   -2.04000    0.00000  1 Au1_1           2.88500

   -2.04000   -2.04000    0.00000  1 Au1_1           2.88500

    2.04000    0.00000    2.04000  1 Au1_1           2.88500

   -2.04000    0.00000    2.04000  1 Au1_1           2.88500

    0.00000    2.04000    2.04000  1 Au1_1           2.88500

    0.00000   -2.04000    2.04000  1 Au1_1           2.88500

    2.04000    0.00000   -2.04000  1 Au1_1           2.88500

   -2.04000    0.00000   -2.04000  1 Au1_1           2.88500

    0.00000    2.04000   -2.04000  1 Au1_1           2.88500

    0.00000   -2.04000   -2.04000  1 Au1_1           2.88500

    4.08000    0.00000    0.00000  2 Au1_2           4.08000

   -4.08000    0.00000    0.00000  2 Au1_2           4.08000

    0.00000    4.08000    0.00000  2 Au1_2           4.08000

    0.00000   -4.08000    0.00000  2 Au1_2           4.08000

    0.00000    0.00000    4.08000  2 Au1_2           4.08000

    0.00000    0.00000   -4.08000  2 Au1_2           4.08000

    4.08000    2.04000    2.04000  3 Au1_3           4.99696

   -4.08000    2.04000    2.04000  3 Au1_3           4.99696

    2.04000    4.08000    2.04000  3 Au1_3           4.99696

   -2.04000    4.08000    2.04000  3 Au1_3           4.99696

    4.08000   -2.04000    2.04000  3 Au1_3           4.99696

   -4.08000   -2.04000    2.04000  3 Au1_3           4.99696

    2.04000   -4.08000    2.04000  3 Au1_3           4.99696

   -2.04000   -4.08000    2.04000  3 Au1_3           4.99696

    2.04000    2.04000    4.08000  3 Au1_3           4.99696

   -2.04000    2.04000    4.08000  3 Au1_3           4.99696

    2.04000   -2.04000    4.08000  3 Au1_3           4.99696

   -2.04000   -2.04000    4.08000  3 Au1_3           4.99696

    4.08000    2.04000   -2.04000  3 Au1_3           4.99696

   -4.08000    2.04000   -2.04000  3 Au1_3           4.99696

    2.04000    4.08000   -2.04000  3 Au1_3           4.99696

-- 
Lisandro Giovanetti
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