QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Abe on January 10, 2011, 11:36

Title: Stress effect
Post by: Abe on January 10, 2011, 11:36

sir,
     with this i attached one file from Anisotropy of the Stone-Wales Defect and Warping of Graphene Nano-ribbons: A First-principles Analysis .i need to introduce the stress in GNR.i dont know how to introduce Stress in GNR using ATK.In that paper they used Quantumespresso software to get the result.


could you help me how to introduce Stress in GNR using ATK.

Title: Re: Stress effect
Post by: zh on January 10, 2011, 15:34

Several days before, I have made a reply to someone's question for a nearly same topic (i.e., how to introduce the stress) in forum.  Unfortunately, it seems to have been removed by someone.

The uniaxial tensile stress along the ribbon axis can by introduced simply by expanding the lattice constant along the ribbon axis and optimizing the atomic coordinates.

Title: Re: Stress effect
Post by: Anders Blom on January 10, 2011, 16:07

By pure luck I had that post open in a window, and so I was able to at least salvage a screenshot of it!

Title: Re: Stress effect
Post by: zh on January 11, 2011, 02:15

Thank you very much for getting it back!

Title: Re: Stress effect
Post by: Abe on January 11, 2011, 05:44

thank you very much sir