#4 PDF calculation problem (F vs. P)

[Thomas]

I have fixed the PDFFit bug affecting calculations with
nonorthogonal lattices and installed the new version on
slapper. The attached figure shows the effect on
calculated PDF of Ni. The fcc lattice can
be equally represented by primitive, 1-atom
rhombohedral cell, wherealpha = beta = gamma = 60 and a
= b = c = sqrt(0.5)*a_fcc. PDF was calculated
incorrectly for rhombohedral cell, as shown by the red line
in the first plot.

Even with a new version there are some differences
between PDFs from fcc and primitive lattices although
both represent the same structure. I am not sure where
does this come from.

Thomas - can it be from application of temperature
coefficients?

NOTE: Check DISCUS for similar problem !

[Thomas]