ANETO: anisotropic elasticity toolkit
Aneto calculates the interaction energy of a
periodic lattice of point defects using outputs from atomistic
calculations (elastic constants, residual stress and periodicity vectors).
One can thus withdraw this interaction energy from the energy given by
atomistic simulations where periodicity boundary conditions are used, like
in ab initio calculations, and obtain the energy of the isolated point
defect.
Download
- version 1.3:
erratic bug detected and corrected thanks to FX Coudert
(Jan. 2024)
- version 1.2:
small bug corrected on relaxation volume tensor print-out (Oct. 2019)
- version 1.1:
optimized version running faster (July 2014)
- version 1.0:
original version attached to the article (April 2013)
- pw2aneto.py: python
script to generate Aneto input file from Pwscf
output files (Nov. 2015)
Authors: Céline Varvenne and Emmanuel Clouet
Article describing this program
Point defect modeling in materials:
Coupling ab initio and elasticity approaches
Céline Varvenne, Fabien Bruneval, Mihai-Cosmin Marinica and Emmanuel
Clouet
Phys. Rev. B
88
(2013), 134102
(
preprint,
journal,
pdf)
More about Aneto
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