Reciprocal Space Integration and Special-Point Techniques
We describe the special-point technique to integrate a periodic function over the BZ. The method of Monkhorst and Pack for special-point generation is explained and an example of its application to the fcc lattice is discussed. Several convergence tests performed with the PWSCF code are presented. The problem of sampling the Fermi surface in metallic systems is briefly discussed.
Key wordsReciprocal Space Techniques Special Points Fermi Surface Sampling
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