This page gives hints on how to optimize the geometry under constrained polarization with the ABINIT package.
Compute polarization in cartesian coordinates, and update lattice constants and atomic positions in order to perform a structural optimization at constrained polarization, following the formalism described in Na Sai et al, PRB 66, 104108 (2002). More details in polflag. The geometry optimization is done in ANADDB.
Related Input Variables¶
- polflag POLarization FLAG
- iatfix Indices of the AToms that are FIXed
- istrfix Index of STRain FIXed
- natfix Number of AToms FIXed
- nstrfix Number of STRain components FIXed
- relaxat RELAXation of AToms
- relaxstr RELAXation of STRain
- targetpol TARGET POLarization
Selected Input Files¶