I want to calculate the ionic conductivity with GK formula , is the charge current flux.
I write the attached .cpp and .h files which are used to calculate the charge current flux, and then use “fix ave/correlate” command to calculate the auto-correlation functions.
The ionic conductivity results for molten NaCl are as follows:
1080K-2.97S/cm, 1100K-3.15S/cm, 1200K-3.34S/cm, 1300K-3.28S/cm, 1400K-3.43S/cm, 1500K-3.31S/cm
However, the results are lower than the experimental data and the change rule is strange.
Could you please help me to check the two files? Is there anything wrong with them?
I would appreciate your help.
compute_charge_flux.cpp (2.46 KB)
compute_charge_flux.h (1.35 KB)