cpic1ion - calculation of the specific heat from ic1ion.out

The crystal field contribution to the specific heat may be calculated from the output file ic1ion.out using the program cpic1ion, e.g. cpic1ion 10 100 1 [options] calculates the specific heat in the temperature interval 10-100 K with a step width of 1 K. Alternatively a comparison to experimental data can be made by cpic1ion 1 2 cpexp.dat, where the temperatures are given in column 1 and the experimental specific heat in column 2 of file cpexp.dat. The calculated specific heat is compared to the experimental data and a standard deviation sta is calculated and output is written to stdout. Other quantities can be calculated using the options: -s (calculate entropy (J/molK) instead of cp), -f (calculate free energy (J/mol) instead of cp),-u (calculate magnetic energy (J/mol) instead of cp), -z (calculate partition sum instead of cp).



Martin Rotter 2017-01-10