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PAW

This page gives hints on how to set parameters for a PAW calculation with the ABINIT package.

Introduction

The PAW atomic data can be used with plane waves as well as with wavelets. Specificities of PAW for use with planewaves are presented here. See topic_Wavelets for its use with wavelets.

The way the PAW method is implemented with planewaves in ABINIT is described in [Torrent2008].
The use of PAW atomic data (equivalent to pseudopotential file for the norm- conserving case) automatically launch a PAW calculation. ABINIT is provided with the JTH [Jollet2014] PAW atomic data table on the ABINIT web site.
To perform a standard PAW calculation, the input file is the same than for a norm-conserving one, except that the variable pawecutdg must be specified (see below). In the case the input variable accuracy is used, the input variable pawecutdg is automatically used.
Some physical functionalities are available only in the PAW framework: DFT+U, DMFT, local exact exchange,…

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Selected Input Files

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Tutorials

  • The tutorial on the use of PAW (PAW1) presents the Projector-Augmented Wave method, implemented in ABINIT as an alternative to norm-conserving pseudopotentials, with a sizeable accuracy and CPU time advantage.
  • The tutorial on the generation of PAW atomic data files (PAW2) presents the generation of atomic data for use with the PAW method. Prerequisite: PAW1.
  • The tutorial on the validation of a PAW atomic datafile (PAW3) demonstrates how to test a generated PAW dataset using ABINIT, against the ELK all-electron code, for diamond and magnesium. Prerequisite: PAW1 and PAW2.