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PAW-Datasets for the Actinoids

Introduction

We have built and tested scalar-relativistic as well as fully-relativistic PAW data sets of the actinoids from Thorium to Lawrencium as a part of a doctoral thesis of our group. The PAW’s were generated in the *UPF format using the ld1.x code provided by the Quantum Espresso suite. Further details are given here: Actinoid-paw.pdf

Download

Input files (ZIP-archives) of the PAW data sets can be found here:

scalar-relativistic basis set
fully relativistic basis set

Usage

Usable PAW files in the *.UPF format can be built with the ld1.x code of the Quantum Espresso distribution by following command:
 
ld1.x -i INPUT-FILENAME
 
The input files are given for the GGA-PBE functional. The data sets are also checked against the LDA-PW functional. For using the PW functional please modify the input by setting dft = ‘pw’. USPP datasets can be built by setting lpaw = .false.
 
Please cite reference (1) using any of the PAW data sets and also reference (2) in case of the data sets of uranium and neptunium.

References

(1) Malte Sachs, “DFT-Vorhersage der Kristallstruktur und Eigenschaften intermetallischer Actinoidverbindungen: Die Beispiele UCo und UIr”, Dissertation, Philipps-Universität Marburg, 2022. DOI: 10.13140/RG.2.2.28627.25121

(2) Malte Sachs, Sergei I. Ivlev, Martin Etter, Matthias Conrad, Antti J. Karttunen and Florian Kraus, “DFT-Guided Crystal Structure Redetermination and Lattice Dynamics of the Intermetallic Actinoid Compound UIr”, Inorg. Chem. 2021, 60, 21, 16686-16699. DOI: https://doi.org/10.1021/acs.inorgchem.1c02578

Disclaimer

THE PAW DATA SETS ARE PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE PAW DATA SETS OR THE USE OR OTHER DEALINGS OF THEM.