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(I am resending this message, since the original one from two weeks ago has not been posted for some reason) Dear FEFF8 Users,
I am employing FEFF8 to do XANES calculations, using SCF and LDOS cards among others. The rholnn.dat files are output files of the LDOS card and are supposed to be instrumental in examining densities of states for interpreting XANES. When rholnn.dat files are plotted it appears that the horizontal axis is in units of eV and with respect to E0. In order to change that to the absolute energies, and to be able to plot rholnn..dat files against the XANES card’s output file, xmu.dat, I need to know what E0 is with respect to which the rholnn.dat files are written. I was wondering where I can find that value of E0. Please correct me if I am wrong, but I am assuming that this E0 is calculated during the SCF calculation. Also, I was wondering what the rhocnn.dat files can be used for, since they are not mentioned in the FEFF8 manual. Thank you very muich in advance,
Lydia Nemirovsky |