Rearrange atom coordinates after calculation

Message

thierno · #1 Post by **thierno** » Tue Apr 15, 2014 2:19 am

Hello,

I have some calculations with Periodic conditions but have the coordinates of the final structure dispersed. My question is if there is any possible way to identify the different atoms and rescale them back to their desired positions in VASP

Thanks

terencelz · #2 Post by **terencelz** » Thu Apr 17, 2014 3:35 pm

If it gets out of the 0~1 area that you placed your atoms initially, you can load the CONTCAR with python and do a 3 fold iteration and compare with the specific line in POSCAR. With symmetry constraints, the iterations may be simplified.

If within the symmetry determined by VASP the atoms move to an unexpected place, maybe it's best to reduce the value of POTIM.