QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on April 14, 2015, 14:43

Title: translational gliding /moving one surface relative to the other
Post by: Dipankar Saha on April 14, 2015, 14:43

What is way of translational  gliding .....while interfacing b/w two structures  and  moving one surface relative to the other .....?? Is it the "Shift Surfaces" in x-y-z directions ?? If so..then how can  stack  the two individual layers, very precisely, for various possible arrangements?? 

Title: Re: translational gliding /moving one surface relative to the other
Post by: Umberto Martinez on April 15, 2015, 19:47

yes, with shift surfaces in the interface builder you can translate the two surfaces by specifying both cartesian or fractional coordinates.
very precise method I would say.
but I am not sure I understood what do you want to do exactly. If you can provide a more clear example we can give you more hints.

Title: Re: translational gliding /moving one surface relative to the other
Post by: Dipankar Saha on April 16, 2015, 12:03

Can I get the variation in total energy per atom..... as a function of  the gliding move of one of the surfaces  relative to the other....??

Actually, I wanted to find a stacking sequence.... between the two layers of the same material... where the total energy per atom reaches the global minimum.

Title: Re: translational gliding /moving one surface relative to the other
Post by: Umberto Martinez on April 20, 2015, 15:21

You can translate the two layers/surfaces/atoms one relative to each other, calculate the total energy to find out which configuration is the most stable.

Title: Re: translational gliding /moving one surface relative to the other
Post by: Dipankar Saha on April 21, 2015, 13:32

Thank you Umberto ....  :)
Let me try that..... / I hope the results will be conclusive ....!!!