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QEEOS ================================= Quantum Espresso - Equation of State and Elastic Constants Python code. This code uses pwscf from the Quantum Espresso suite to calculate crystal energies using DFT. For a full run, this is what the code does: 1. Reads in the user's input 2. Creates a template file for PWscf based on the user's input and supplied template file 3. Creates a vc-relax input file and runs this to find the relaxed a0 and cell parameters Also calculates the density of the material based on the DFT results 4. Creates a series of SFC input files over a range of strains in order to calculate the equation of state 5. Gathers the energy results and fits the equation of state 6. Creates a series of SFC input files distorted by 9 distortions in order to find 9 independent elastic constants 7. Gathers the results and calculates the stiffness (and compliance) matrix 8. Using the elastic constants, other material properties are calculated or estimated
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