odd behaviour in the lDOS of GeO2
Dear helper team, i was trying to calculate the XANES spectra for alpha-quartz GeO2. The principle problem seems to be, that the fermi energy in the lDOS-calculations seems to be completetly wrong. If i look at the xanes-spectra with this fermi-energy the spectra does not fit with any experiment. In my opinion the fermi level should be shifted approximately by -18ev or so. If I try to fix the problem by simply adding an exchange energy in the feff.inp that does not give any better results so it would be very helpfull if someone can help me, perhaps having the same problems with totally wrong fermi-levels. additionally I give you my feff.inp file for the GeO2. And of course the atoms list consists of about 160 atoms but I omit them here. Thanks for any help * This feff8 input file was generated by WebAtoms 1.8 (Atoms 3.0beta10) * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE GeO2 alpha * This feff8 input file was generated by WebAtoms 1.8 (Atoms 3.0beta10) * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE GeO2 alpha * Ge K edge energy = 11103.0 eV 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 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** 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 5.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 8.0 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RMAX 8.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 32 Ge 2 2 0.001 1 32 Ge 2 2 3 2 8 O 1 1 6 ATOMS * this list contains 163 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ge1 0.00000 0 1.53968 -0.61764 0.51379 2 O1 1.73668 1 0.23495 1.64222 -0.51379 2 O1 1.73668 2 -1.06503 -0.14213 1.37021 2 O1 1.74125 3 ...
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Andreas Schacht