This page gives hints on how to compute elastic, piezoelectric and internal strain tensors from DFPT with the ABINIT package.
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¶
- rfatpol Response Function: ATomic POLarisation
- rfdir Response Function: DIRections
- rfstrs Response Function with respect to STRainS
Selected Input Files¶
- 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.