I want to simulate PVA structure in Siesta. How can I prepare my fdf file? Is there any way to find the atomic coordinates for stable configurations?

06 June 2016 0 5K Report

DFT, Siesta, Crystallography, Ab Initio, CIF, PVA, Organic Polymers, Nanomaterilas, First Principle simulations, Computational chemistry

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Crystallography

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