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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 lesson. For the preliminary runs of ABINIT, see rfstrs, while for ANADDB, see elaflag for the elastic tensor, and piezoflag for the piezoelectric tensor.

compulsory:

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

basic:

Selected Input Files

v4:

v7:

Tutorials