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Published July 1, 2021 | Version v0.3.3
Software Open

PhasesResearchLab/dfttk_example: DFTTK examples

Authors/Creators

  • 1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA

Description

The examples are designed for users to test the DFTTK package, currently including i) the stoichiometric phases of Al, Ni, Al3Ni, AlNi, AlNi3, Al3Ni4, and Al3Ni5, and ii) the fcc solution phases of Al3Ni, AlNi, AlNi3 treated using SQS. The latest version can be downloaded from a separate GitHub repository by

.. code-block:: bash

git clone https://github.com/PhasesResearchLab/dfttk_example

where

  • input/ - contains input files for the exampled calculations
  • output/ - contains the calculated results for the examples
  • ExptData.json - contains experimental data for comparison with the DFTTK calculations

Files

PhasesResearchLab/dfttk_example-v0.3.3.zip

Files (18.3 MB)

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Additional details

Related works

Is supplement to
https://github.com/PhasesResearchLab/dfttk_example/tree/v0.3.3 (URL)