The program display_density is used to display a surface of constant charge density for an open shell ion, which is described by a single ion property file. In addition, also, the spin-, orbital moment, total magnetic moment and orbital current densities can be displayed.
c ... calculate chargedensity s ... calculate spindensity o ... calculate angular orbital momentum density m ... calculate magnetic moment density j ... calculate currentdensity optional p i j k ... calculate projection of spin/orbital/current/magnetic moment density along direction i j k, e.g. 0 0 1 optional -div ... calculate divergence of spin/orbital/current/magnetic moment density optional -S ... show arrow indicating spin optional -L ... show arrow indicating orbital angular momentum optional -M ... show arrow indicating magnetic moment - crystal field parameters Blm should be read from a standard mcphas single ion property file mcphas.sipf - given is temperature T[K] and magnetic effective field H[T] options: if T<0 then no thermal boltzmann distribution is taken the statistical probability of each CF state has to be entered by hand. example: display_density c Pr3p.sipf 2 0 0 1 ...calculates the charge density using crystal field from Pr3p.sipf at T=2K and H=(0,0,1) Tesla
Note: if T0, then no thermal Boltzmann distribution is taken - the statistical probability of each CF state has to be entered by hand.
For the calculation of the charge density the formula are used as given in appendix L. Spin-, Moment- and Currentdensities currently only available in combination with module ic1ion. Formalism based on [48,42,49].
Technical information: the program display_density is actually a script which calls densplt (a program with the same arguments as display_density which calculates the iso surfaces and stores it in format for the java based graphic program javaview and also as a grid. The way in which this is done is controlled by the parameter file results/graphic_parameters.set .... in order to display the results graphically the following java programs are called:
javaview results/densplt.jvx displaycontour 2 3 4 results/densplti.grid displaycontour 1 3 4 results/denspltj.grid displaycontour 1 2 4 results/denspltk.grid
Note on javaview: You can create also several plots (for instance for different temperatures) and store these in a sequence such as densplt.1.jvx, densplt.2.jvx, ... animate the view of 4 jvx files by typing: java javaview model=densplt.*.jvx Animation.LastKey=4
Martin Rotter 2017-01-10