Relaxation of atoms in one direction [MedeA]

Message

biswaranjandash · #1 Post by **biswaranjandash** » Wed Aug 31, 2011 8:08 pm

Hi,
I want to relax atoms only along Z- direction for my super structure. I found out in one post that we need to edit the POSCAR file by appending "Selective dynamics before the line reading " Direct" and then run the simulation as usual. The problem is we have Medea as the interface to create structures and run our job. How do I make the changes happen through Medea. Is it possible.....Please do reply

Thanks

Biswaranjan Dash
IISc Bangalore, India

lysogors · #2 Post by **lysogors** » Wed Sep 07, 2011 10:34 pm

Hi, I'm also using MedeA interface. If I understood you right, then you can do it very easy just by fixing atoms in X and Y direction on the "Fix atom" tab. This will result in modification of POSCAR file. Please ask Materials Design support for more details

biswaranjandash · #3 Post by **biswaranjandash** » Sat Sep 10, 2011 3:42 am

Hi lysogors,
you are right. We can freeze atoms along the basis vectors of the supercell by selecting the FREEZE Atom panel.....

Thanks