abinit/doc/topics/_Wavelets.md

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How to perform calculations on a wavelet basis	MT

This page gives hints on how to perform calculations on a wavelet basis with the ABINIT package.

Introduction

A wavelet basis (instead of a plane wave basis) can be used in ABINIT. With a wavelet basis, one can perform basic static DFT calculations with selected norm-conserving pseudopotentials (HGH or GTH pseudopotentials cite:Genovese2008), but also with PAW atomic data cite:Rangel2016). Available also : the finite size corrections to the total energy, restart on wavefunctions following the ETSF norm and geometry relaxation using BFGS. Molecular dynamic is also available for test purposes.

However, DFPT or excited-state calculations (except Δ-SCF) cannot be performed.

Related Input Variables

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Selected Input Files

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Tutorials

• tutorial:paral_gswvl presents the parallelism of ABINIT, when wavelets are used as a basis function instead of planewaves, for the computation of total energy, density, and ground state properties