This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure.  By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found. 

Users are guided through the use of the Materials Project to obtain structural information to enter into the Quantum ESPRESSO simulation tool.

This activity is adapted from an assignment used in MSE304 at the University of Illinois, Urbana-Champagne.

Researchers should cite this work as follows:

• André Schleife, Materials Science and Engineering at Illinois (2017), "Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials," https://nanohub.org/resources/27109.

  BibTex | EndNote

1. computational materials science
2. crystal structures
3. density functional theory (DFT)
4. materials science
5. NCN Group - Materials Science
6. Quantum ESPRESSO
7. simulation-based learning
8. tool:dftqe
9. total energy