[Ifeffit] Energy shift

[정은석]

Hi everyoneI am studying XANES at Zn K-edge in ZnO nanocrystal by using FEFF8. I wrote FEFF8 as following, and got xmu.dat. I found that there was a difference between experimental data and xmu.dat (check file) for the energy. I dont understand why the energy is shifted. I wish to adjust xmu.dat in FEFF8 to my experimental dat.  If someone knows how to do, please contact me.   * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE   name:     zincite ZnO TITLE   formula:  ZnO TITLE   sites:    Zn1,O1 TITLE   refer1:   wyckoff, vol 1, ch III, p 111 TITLE   refer2: TITLE   schoen: TITLE   notes1: EDGE      K S02       1.0 *         pot    xsph  fms   paths genfmt ff2chi CONTROL   1      1     1     1     1      1 PRINT     1      0     0     0     0      0 *         r_scf   [ l_scf  n_scf  ca ] SCF       5.03864   0      15     0.1 *         ixc  [ Vr  Vi ] EXCHANGE  2      0   0*EXAFS*RPATH     9.07729 *         kmax  [ delta_k  delta_e ] XANES     4.0 !
     0.07     0.5 *         r_fms     [ l_fms ] FMS       5.53864     0 * *RPATH     0.10000 *         emin  emax  resolution LDOS      -20    20   0.1 POTENTIALS *   ipot   z [ label   l_scmt  l_fms  stoichiometry ]       0   30    Zn     -1      -1       0       1    8    O      -1      -1       1       2   30    Zn     -1      -1       1 ATOMS   0.00000     0.00000     0.00000    0   Zn1              0.00000   0.00000     0.00000     2.06302    1   O1               2.06302  -1.95951     0.00000    -0.65148    1   O1               2.06497   0.97978    -1.69700    -0.65148    1   O1               2.06500   0.97978     1.69700    -0.65148    1   O1               2.06500   0.97978    -1.69700    -2.71450    2   Zn1              3.34788   0.97978     1.69700     2.71450    2   Zn1              3.34788   0.97978     1.69700    -2.71450    2   Zn1              3.34788   0.97978    -1.69700     2.71450    2   Zn1              3.34788 
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