This page gives hints on how to perform calculations on a wavelet basis with the ABINIT package.
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.
Related Input Variables¶
- usewvl Use WaVeLet basis set
- wvl_crmult WaVeLet Coarse grid Radius MULTiplier
- wvl_frmult WaVeLet Fine grid Radius MULTiplier
- wvl_hgrid WaVeLet H step GRID
- 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¶
- Parallelism for ground-state calculations, with wavelets 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