Question about the calculations of diffusion_coeffciency

[jun_liu]

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!!

[ferenc_karsai]

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).

[jun_liu]

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