ISU / Dec 10 th. Joaquin Peralta, Rupa Dumpala , and Scott Broderick. First simulations / QE. Quantum espresso Convergence parameters Technical Issues Undefined ‘ input_file ’ to add initial velocities. Defining by modifying source code. Alternatives VASP/QE Coding. Initial Simulations.
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Joaquin Peralta, RupaDumpala, and Scott Broderick
* Vasp 5.2.11** The simulation didn’t finish.