The calculations you may perform on minerals listed below accept input by the user through this page and inputs that have been previously generated by first principles calculations (vibrational density of states). You may (should) read these papers before you run your own calculations. Essentially, you should be able to reproduce our results if you restrict your calculations to the published pressure and temperature ranges.

Two grids must be specified:

1) Grid for calculations: this is the temperature grid used to compute free energy and used in finite difference calculations of the other properties. It should be a fine grid. It is not necessary to define the pressure grid for calculations. Energy versus volume is given by an analytical function (equation of state (EoS)).

2) Grid for plotting: you may want to plot quantities versus pressure at a couple of temperatures or vice-versa. The first should be the regular grid of the ordinate. The second can be an irregular sparse grid for which you specify the number of point and their values. It can also be a regular fine grid if you wish to download a detailed table.

We suggest that initially you use the default values. Choose "default" and all fields will be filled. Be aware that quantities like the Grüneisen parameter are very sensitive to the numerical grids. You may have to experiment several times until you get the smoothness and accuracy you wish. The EoS used in the fits also affects results substantially. The papers indicate the EoS that best fit the results.

Good luck!


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