LDOS

From FEFF

Useful

LDOS emin emax eimag

To obtain the lDOS you need only run the POT module first to produce the file ‘pot.bin’ (this can be accomplished using the CONTROL card). The calculations are made in a separate program, which will run as long as the LDOS card appears in ‘feff.inp’.

The angular momentum projected density of states is placed by default on a standard grid currently fixed at 84 points. emin and emax are the minimum and maximum energies of the LDOS calculation and eimag is the imaginary part of potential used in the calculations. This is equivalent to Lorentzian broadening of the lDOS with half-width = eimag. If eimag is negative, the code automatically sets it to be 1/3 of the energy step. The output will be written in ‘ldosNN.dat’ files. If 84 points are not enough, you can divide the energy range by 2 and run the code twice. The LDOS card is very useful when examining densities of states for interpreting XANES or when the self-consistency loop fails or gives very strange results. For crystals our lDOS will always be broadened due to the effect of finite cluster size, unless the calculation is done in k-space..

*      emin emax eimag
 LDOS -20   20   0.2
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