Elastic

This page gives hints on how to compute elastic, piezoelectric and internal strain tensors from DFPT with the ABINIT package.

Introduction

The DFPT theory to compute the elastic, piezoelectric and internal strain tensors is presented in [Hamann2005].

See the generalities about DFPT as well as the tutorial elastic tutorial. For the preliminary runs of ABINIT, see rfstrs, while for ANADDB, see elaflag for the elastic tensor, and piezoflag for the piezoelectric tensor.

Related Input Variables

compulsory:

• rfatpol Response Function: ATomic POLarisation
• rfdir Response Function: DIRections
• rfstrs Response Function with respect to STRainS

basic:

• elaflag ELAstic tensor FLAG
• instrflag INternal STRain FLAG
• piezoflag PIEZOelectric tensor FLAG

Selected Input Files

v4:

• tests/v4/Input/t68.abi
• tests/v4/Input/t70.abi
• tests/v4/Input/t83.abi

v7:

• tests/v7/Input/t95.abi
• tests/v7/Input/t96.abi

Tutorials

• The tutorial on the elastic properties presents the computation with respect to the strain perturbation and its responses: elastic constants, piezoelectricity.
• Parallelism of response-function calculations. Additional information to use the DFPT in parallel.