UT theoretical chemistry code forum

Dear All,
I have a trigonal crystal structure, and I would like to find the activation energy of the migration of an atom in it. Using VESTA, I have made 2 POSCARS for the initial and final position of the atom, and I know the distance between them. However, when I am using dist.pl script to find the distance between the two positions using the POSCAR files, the distance is very different to that given by VESTA (3.84 vs 2.66 Angstrom). I have checked the coordinates of the atoms of the initial and final POSCAR, and they are correct. This difference in the distance has also resulted in activation energy values significantly different from the literature.

I really appreciate any help I get.

Siddharth

If you can post the files and tell me which atoms you are looking at, I should be able to debug the problem.

Sir, the two POSCAR files, ini and fin-POSCAR for the initial and final coordinates of the atoms have been attached below. I want to calculate the distance between Li1 with coordinates (0.38 0.08 1.09) present in ini-POSCAR to Li2 with coordinates (0.7 0.62 1.09) present in fin-POSCAR.

Vesta is correct; I will fix our script and report back when it is done.

Thank you Sir!!

Sir, has the issue with dist.pl script been fixed?

it should work with updates in these two files. (just remove the .txt and put the files in your vtstscripts dir)

Thank you sir for the help with the scripts. The issue is now fixed.