My Community

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

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

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

Thanks