ConstrainedPol

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 polflag. The geometry optimization is done in ANADDB.

Related Input Variables

compulsory:

• polflag POLarization FLAG

useful:

• 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

v4:

• tests/v4/Input/t71.abi
• tests/v4/Input/t74.abi
• tests/v4/Input/t77.abi