Program hkl, hkl2d and mcdiff - graphical display of magnetic diffraction intensity

hkl [options] [file]

produces neutron intensity graphic and postscript-file hkl.eps. perl and pgplot must be installed in order to use this program. Options are -n (plot reflex number n) -h (help). If no file is given the program uses file mcphas.hkl.

hkl2d [options] [file]

same as hkl but two-dimensional colour plot of intensity.

the following example (fig. 20) shows the temperature dependence of the neutron intensity on the different harmonics of NdCu$_2$.

Figure 20: NdCu$_2$: calculated temperature dependence of magnetic amplitudes of the main propagation vector and higher harmonics (at zero magnetic field).

In addition to the display of the temperature dependence there is the possibility to generate a powder diffraction pattern by the program mcdiff . The recommended procedure is to use

setup_mcdiff_in T Ha Hb Hc:

to generate a file mcdiff.in which contains the spin configuration, lattice etc. information at a desired temperature. Edit this output file and at the beginning of the file insert some additional information as described in section 8.

Continue by using the modules

mcdiff:

as described in detail in section 8 to generate a list of reflections with the corresponding neutron powder intensities (file mcdiff.out). In order to create a powder pattern a further step is required using the program

convolute... mcdiff.out [+options] resolution file:

is also described in section 19. This program convolutes the reflection list with a specific resolution function.