QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: marmotte on September 26, 2012, 09:27

Title: elastic constants
Post by: marmotte on September 26, 2012, 09:27

Dear ATK team,

Is it possible to have the elastic constant ( a general script ) or option Adds/On with ATK 12.2.2 ?

best regards,

Title: Re: elastic constants
Post by: Nordland on September 26, 2012, 17:45

This is the stress tensor - more or less?

Title: Re: elastic constants
Post by: Anders Blom on September 26, 2012, 22:58

To some extent, but you first have to apply a strain to the material, so first you have to relax it to zero stress, then apply strain and compute the stress - and then be clever about the symmetries to extract B, C11, C12, and C44.

Title: Re: elastic constants
Post by: marmotte on October 2, 2012, 19:51

I think it should be easy to have a special option in ATK devoted for elastic constants in such manner of other codes with graphical interfaces : VASP@medea, CASTEP@accelerys... ::)