Examples

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.

Example 1: cubic CaSiO3 perovskite (cCaPv)

To run the example, execute the following commands in your terminal:

cd examples/casio3
pgm run casio3.yaml

The results will be generated in ./results/.

Example 2: NiAs-type ferrous oxide (B8 FeO)

To run the example, execute the following commands in your terminal:

cd examples/feo
pgm run feo.yaml

The results will be generated in ./results/.

Note

For detailed calculation, method information and results, please refer to our paper.