how fixe the position of atoms

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rghomari · #1 Post by **rghomari** » Wed Oct 22, 2008 11:42 pm

Hi every one.
i would like to know how i can fixe some position of atoms in the file POSCAR for descrease the time of calcul and find the transition state quiqly because i have a big system.
Thank you.

camilo · #2 Post by **camilo** » Thu Oct 23, 2008 12:24 am

Have you considered using the 'selective dynamics' feature?

rghomari · #3 Post by **rghomari** » Thu Oct 23, 2008 6:38 pm

yes i considered the ``selective dynamics`` and I put in front of every atom ``F F F`` but i did'n work