Hi everyone
I 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.
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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
* &!
nbsp; 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&nbs
p; 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 &nb
sp; -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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