The effect of the parameter ecuti on the total energy convergence of bulk crystal using FHI98MD code

  • LS Taura
  • B Garba

Abstract

We have presented the effect of total energy convergence for some bulk
crystal in the framework of density-function theory within Local Density approximation (LDA) by using Williams-Solar and Joannopoulos minimization scheme. We have implemented these with a powerful code (FHI98MD). This was achieved by using different values for the parameter ecuti in Rydberg. It has been found that, the value of the parameter ecuti influences the speed and accuracy of the convergence
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eISSN: 1116-4336