JTH PAW atomic datasets table - v0.2
On this page you can find files containing PAW atomic datasets for ABINIT.
All these PAW datasets of this
JTH table have been generated by F. Jollet, M. Torrent and N. Holzwarth with
ATOMPAW 4.0.0.8 .
They have been validated in
ABINIT against
all-electron calculations using the
delta package.
The results are published
here.
The Δ-factor (resp. Δ
1-factor) factors have been calculated for each element.
Curent average values of these indicators:
Δ=0.4 meV
Δ1=0.9 meV
All the datasets are in XML format according to
specifications making them readable by several codes.
Full details on the JTH v0.2 PAW atomic dataset can be found in these
notes.
Although the PAW atomic datasets present on this page have been carefully tested, they are provided without warranty.
Users should test them adequately before using them in their applications.
GGA-PBE datasets
LDA-PW datasets
Download the entire dataset table:
LDA,
PBE
Last modification : september 15, 2014
