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Wavelets

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 [Genovese2008]), but also with PAW atomic data [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.

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Selected Input Files

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Tutorials