Atomic PAW Setups

A setup is to the PAW method what a pseudo-potential is to the pseudo-potential method. All available setups are contained in this tar-file: gpaw-setups-0.9.11271.tar.gz. There are setups for the LDA, PBE, revPBE, RPBE and GLLBSC functionals. Install them as described in the Installation of PAW datasets section. The setups are stored as compressed XML specification for atomic PAW datasets files.

Periodic table

H                                 He
Li Be                     B C N O F Ne
Na Mg                     Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

Installation of PAW datasets

The PAW datasets can be installed automatically or manually.

To install them automatically, run gpaw install-data {<dir>}. This downloads and unpacks the newest package into <dir>/gpaw-setups-<version>. When prompted, answer yes (y) to register the path in the GPAW configuration file.

To manually install the setups, do as follows:

  1. Get the tar file gpaw-setups-<version>.tar.gz of the <version> of PAW datasets from the Atomic PAW Setups page and unpack it somewhere, preferably in $HOME (cd; tar -xf gpaw-setups-<version>.tar.gz) - it could also be somewhere global where many users can access it like in /usr/share/gpaw-setups/. There will now be a subdirectory gpaw-setups-<version>/ containing all the atomic data for the most commonly used functionals.

  2. Set the environment variable GPAW_SETUP_PATH to point to the directory gpaw-setups-<version>/, e.g. for bash users, you would put into ~/.bashrc:

    export GPAW_SETUP_PATH=~/gpaw-setups-<version>
    

    Refer to Using your own setups for alternative way of setting the location of PAW datasets.

    Note

    In case of several locations of PAW datasets the first found setup file is used.

See also NIST Atomic Reference Data.