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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.

compulsory:

  • usewvl Use WaVeLet basis set

basic:

useful:

expert:

  • tl_nprccg TaiL maximum Number of PReConditionner Conjugate Gradient iterations
  • wvl_bigdft_comp WaVeLet BigDFT Comparison
  • wvl_ngauss WaVeLet Number of GAUSSians
  • wvl_nprccg WaVeLet maximum Number of PReConditionner Conjugate Gradient iterations

Selected Input Files

bigdft:

bigdft_paral:

Tutorials