DFTTK examples

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 examples 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

DFTTK examples

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 examples 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

DFTTK examples

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.

DFTTK examples

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.

DFTTK examples

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.