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 tar-files. 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.

Setup releases

Date

Tarfile

Nov 27 2024

24.11.0

PAW potentials for lanthanides added. They have been generated with the following command:

$ gpaw dataset La -sw -r2.2 -P5s,6s,5p,6p,5d,d,4f,f,G -fPBE -b

and similarly for Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu. There are also LDA versions of the potentials.

Feb 22 2024

24.1.0

New 14 electron Cr PAW potential added. For high accuracy, it is recommended over the old 6-electron version (which is still the default). You can use it by specifying setups={'Cr': '14'} (see also PAW datasets or pseudopotentials). It has been generated with the following command:

$ gpaw dataset Cr -sw -r2.0 -P3s,4s,3p,4p,3d,d,F -fPBE -t 14 -b

There is also an LDA version of the potential.

Mar 22 2016

0.9.20000

Mar 27 2014

0.9.11271

Oct 26 2012

0.9.9672

Apr 13 2011

0.8.7929

Apr 19 2010

0.6.6300

Jul 22 2009

0.5.3574

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

Hf

Ta

W

Re

Os

Ir

Pt

Au

Hg

Tl

Pb

Bi

Po

At

Rn

La

Ce

Pr

Nd

Pm

Sm

Eu

Gd

Tb

Dy

Ho

Er

Tm

Yb

Lu

Old PAW-potentials (no longer in use).

Installation of PAW datasets

A basic PAW dataset has been installed as part of the default installation; additional PAW datasets can be installed automatically or manually.

To install them automatically, run gpaw install-data --{<dataset>} {<dir>}. This downloads and unpacks the newest package into <dir>/<name>-<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.

GPAW_SETUP_PATH

Colon-separated paths to folders containing the PAW datasets.

See also NIST Atomic Reference Data.

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