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I am the primary designer and maintainer of the GBRV pseudopotential library for high-throughput calculations.  This open-source library is designed to allow for accurate and efficient high-throughput calculations with atoms from throughout the periodic table, and it works with popular open-source codes including Quantum Espresso, Abinit, and JDFTx. The GBRV library has been found to have comparable or better accuracy and efficiency than other available libraries. Please see our website and paper for more details.


perovskite lattice constant error

Figure: Perovskite lattice constant error for both QE and Abinit versions of the GBRV pseudopotential library, as compared with all-electron calculations.