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722 B
| description | authors |
|---|---|
| How to optimize the geometry under constrained polarization | MT |
This page gives hints on how to optimize the geometry under constrained polarization with the ABINIT package.
Introduction
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 anaddb:polflag. The geometry optimization is done in ANADDB.
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