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SIMPLICIUS: I understand that the program singleion can do crystal field calculations in a standard way such as many other programs do - so what is so special about Mcphase ?
EWALD: It is the possibility to couple several such calculations by two ion interactions and describe various kinds of ordering phenomena and dispersive excitations.
ORLANDO: In fact the experiments I do are on ferrimagnets, so the theory has to take account of magnetic order.
EWALD: So we have to mcphas: the use of the so1ion module in mcphas is necessary in order to go beyond the capabilities of singleion,for instance the calculation of magnetisation or specific heat or if the exchange interaction given in equations (1) and (3) shall be taken into account.