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Examples | ||
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Here we show the performance of the pgm package on two important materials of importance to geophysics and planetary modeling: cubic CaSiO3 perovskite (cCaPv), a highly anharmonic insulator without an approachable ground state, and B8 FeO, a metallic system with an approachable ground state. | ||
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Example 1: cubic CaSiO3 perovskite (cCaPv) | ||
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To run the example, execute the following commands in your terminal: | ||
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.. code-block:: bash | ||
cd examples/casio3 | ||
pgm run casio3.yaml | ||
The results will be generated in `./results/`. | ||
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Example 2: NiAs-type ferrous oxide (B8 FeO) | ||
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To run the example, execute the following commands in your terminal: | ||
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.. code-block:: bash | ||
cd examples/feo | ||
pgm run feo.yaml | ||
The results will be generated in `./results/`. | ||
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Note | ||
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For detailed calculation, method information and results, please refer to `our paper <https://authors.elsevier.com/c/1hQ5e_FEhOCgU>`_. |