A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies
We analyze the PWSCF code. This code solves the self-consistent Kohn and Sham equations, obtained for a periodic solid, in the framework of density functional theory (DFT) using the local density approximation (LDA). The orbitals are expanded in a plane wave basis set and the cores are described by norm-conserving pseudopotentials. The theory and the implementation of the equations are discussed. We present three examples of applications to solids: a semiconductor, silicon; an insulator, NaCl; and a metal, aluminium. For each system, we compute the total energy, the band structure and the electronic charge density. Examples of calculations of the lattice constants and of the bulk modulus are also given. Several practical issues which were encountered in these calculations are discussed.
Key wordsDensity Functional Theory (DFT) Local Density Approximation (LDA) Plane Waves (PW) Code Pseudopotentials (PP)
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