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Hello，

Regarding the calculation of the diffusion coefficient of Si using the method of ab initio molecular dynamics on VASPKIT (wiki/index.php/Liquid_Si_-_Freezing), the results I calculated according to the downloaded file did not match the results on the website. What is going on here? See attachment for calculation results.

Thanks!!

Usually the most likely source of error is, if one swaps steps or forgets to set a parameter.
Please send us your protocol of your calculational steps (but first please check it carefully yourself).

Hello,

As shown in the attachment, I wrote the INCAR batch parameters into the vasp.pbs file, and at the same time made corresponding changes to the 11th line in diffusion_coefficient.py: I changed the original "temp=re.sub("XDATCAR .",,sys.argv[1])" to "temp=re.sub(r'XDATCAR.',"",sys.argv[1])"; because according to the original script, my python2 cannot run this script. The remaining parameters are basically unchanged.

Best wishes