The feff.inp in its current state was used to calculate the XANES spectrum in referencexmu.dat .
No clever tricks there.


For the calculation of the Density of States, a different procedure was used.
First, the LDOS card in the feff.inp must be uncommented.
The STRFAC card was commented, although it shouldn't make any difference.
Then, the calculation was done in two steps.
First, using the feff.inp file, the calculation was done using 200 k-points.  This is because the potentials take a long time, and they don't need the highest accuracy.
Then, the k-mesh was set to 2000 k-points in reciprocal.inp.  (Alternatively, one can set it in feff.inp and then run rdinp again.)  This is because the ldos and fms modules need higher accuracy.

So,

rdinp
atomic
pot
screen
< edit reciprocal.inp ; or edit feff.inp and run rdinp >
ldos
xsph
fms
mkgtr
path
genfmt
ff2x


If that seems too complicated, you can just set the k-mesh to 2000 k-points in feff.inp and run the whole calculation, but it will be fairly slow.


