DavideGay/Lithium_DFT
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DFT study of Lithium We perform a simple study of metallic Lithium via DFT calculations using a plane wave basis set. The equilibrium lattice constant, Density of States and band structure are calculated. Additionally, an AE isolated atom simulation is performed in order to compute the photoemission energy of a 1s electron. Note: PDOS of states p,d is wrong, likely due to an error in the pseudopotential file.