Online Resources for Calculating the Equation of State

murnaghan fit for aluminum

Figure: Murnaghan Fit for Bulk Aluminum based on data from Abinit Calculations

A key part of electronic structure research is a standard calculation for a crystal structure to insure that the given pseudopotential and calculation parameters (energy cutoff, k-point grid, etc) give reasonable lattice constants and physical parameters such as the bulk modulus. I have put together a list of available utility programs for calculating the Equation of State based on energy and volume. If you know of any additional codes or resources, please let me know.

Equation of State Scripts and Codes

Aluminum Abinit Calculation Details: Energy Cutoff: 60 Ha, Monkhorst-Pack K-Point Grid 16x16x16 Pseudopotential: 13al.981214.fhi Smearing Factor: 0.05 Ha.

If you know of scripts or codes to add to this list, please contact Derek Stewart, Cornell Nanoscale Facility, stewart (at) cnf.cornell.edu

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