Answer by Hemanth Haridas for Convergence issues in DFTB+ calculations?
I had posted the same question on the dftb+forum and Prof. Aradi responded to the question with the following answer.A common strategy is for large metallic systems to start witha very high electronic...
View ArticleConvergence issues in DFTB+ calculations?
I am trying to calculate the Fermi level of a DNA-graphene system. I was able to get the calculations for graphene and DNA strand to converge separately. However, when I try to calculate the same for...
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