elastic.finite difference.orthorombic structure
Posted: Mon Aug 11, 2014 11:01 pm
Hi,
I need to compute elastic constants of orthorombic structure : C11, C22, C33, C44, C55, C66, C12, C13, C23
I use PAW and LDA+U(Abinit 7.8.1) to compute ground state of orthorombic structure.
As I understand that the strain perturbation is not implemented in PAW.
So I use finite difference calculation in such case.
As I understand that we can compute C11, C22, C33 from stress tensor(sigma).
But is it possible to obtain other components(C44, C55, C66 and etc)?
Please explain.
Thanks
I need to compute elastic constants of orthorombic structure : C11, C22, C33, C44, C55, C66, C12, C13, C23
I use PAW and LDA+U(Abinit 7.8.1) to compute ground state of orthorombic structure.
As I understand that the strain perturbation is not implemented in PAW.
So I use finite difference calculation in such case.
As I understand that we can compute C11, C22, C33 from stress tensor(sigma).
But is it possible to obtain other components(C44, C55, C66 and etc)?
Please explain.
Thanks