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Several sets of data that have been used for benchmarks are available on QE-forge, in the QE Benchmarks section of the download area. 128 Water molecules (1024 electrons) in a cubic box 13.35 A side, ? point, PWscf code on a SP6 machine, MPI only.


PWgui is a GUI for PWscf based programs from Quantum-ESPRESSO integrated suite of codes for electronic structure calculations and materials modeling at the nanoscale. This means PWgui is able to either "create" new or "edit" existing input files for these modules.






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