I want to calculate the ionic conductivity with GK formula EDEFA04C@...5083....jpg, 2397441B@...5083....jpgis 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.

Jia Wang

compute_charge_flux.cpp (2.46 KB)

compute_charge_flux.h (1.35 KB)

Hi - sorry, your message has sat in the input queue for a couple
weeks. I’m guessing no one is likely to examine/debug
your source files. That’s not really the function of a mail