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Re: LDOS

        Dear feff users,
I´m running the FEFF8.2 version with the option LDOS. When the program is finished, I have 4 files of LDOS, ldos00, ldos01, ldos02, ldos03. In each file, I have four columns with s, p, d and f in the top of the columns. Could you help me to understand the meaning of each file and of each column? I´m running the program to do the calculation of the XANES spectra of PbTiO3 compound. 


 It is clear from the feff manual :

ldos00 is for potential index 0 (central atom)
ldos01 is for potential index 1
and so on (ldosnn is for potential nn).
Therefore it's normal to obtain 4 in your case : one for the central (eg Pb with a core hole if Pb is your absober), one for Pb (neutral), one for Ti and the last for O. To know what is what, read your potential index in the feff.inp file). The meanning of the columns is obvious : 1st column is the energy (referenced to its muffin-tin value : to have the correct energy scale, eg the Fermi level, you must look at the mu-new value obtained at the end of the scf module), the second is the broadening used for ldos convolution (default 0.2, don't use 0), then the ldos (s,p d, f in your case since you have used 
lmax = 3 in potential card).

Regards

M. jaouen
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 Michel Jaouen
 Universite de Poitiers - UFR Sciences - SP2MI
 LMP UMR 6630-CNRS
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  France
 Tel : (33) 5 49 49 67 37
 Fax : (33) 5 49 49 66 92
 e-mail : Michel.Jaouen@univ-poitiers.fr
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