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 _________________________________________________________________ 강력해진 보안성, 아웃룩을 닮아 편리해진 기능들로 무장한 Windows Live Hotmail! 지금 로그인해 보세요! http://www.hotmail.com
