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 setup files. The setups are stored as compressed XML specification for atomic PAW datasets files.

Setup releases

Date Version Revision Tarfile
Mar 27 2014 0.9 11271 gpaw-setups-0.9.11271.tar.gz
Oct 26 2012 0.9 9672 gpaw-setups-0.9.9672.tar.gz
Apr 13 2011 0.8 7929 gpaw-setups-0.8.7929.tar.gz
Apr 19 2010 0.6 6300 gpaw-setups-0.6.6300.tar.gz
Jul 22 2009 0.5 3574 gpaw-setups-0.5.3574.tar.gz

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

See also NIST Atomic Reference Data, Computational Chemistry Comparison and Benchmark DataBase, Dacapo pseudo potentials, and Vasp pseudo potentials.