Calculating the Density of States


Once the potentials and phase shifts are known, one can calculate the Density of States. This requires the LDOS card. If you are not running all of feff, you can simply run the ldos module. It will write files ‘ldos00.dat’, ‘ldos01.dat’ and so on, giving the l−resolved DOS for each potential type. There is currently no way to obtain m−resolved DOS. 

The ldos module uses a fixed energy mesh of 81 points which sometimes frustrates users wanting the DOS over a larger energy range. The simplest solution is to simply run ldos several times with a different energy range and combine the output.

LDOS -20.  20.  0.05  * first run, -20->20 eV
*LDOS 20.  60.  0.05  * second run, 20->60eV
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