Dear QE developers and Users. I am struggling to carry out a DFT simulation of CdS with dangling bonds using Quantum Espresso DFT packages. I am unable to understand the phenomena of Dangling bond and its implementation in QE DFT simulation. I would like to request to you all, kindly suggest me some tutorial and sample QE scripts for CdS with Dangling bonds. I will be grateful to you.
Thanks With regards SUNIL Dr. Sunil Kumar Ph.D (Chemical Engg. IIT Delhi) M.Tech (Chemical Engg. IIT Delhi) B.Tech (Chemical Engg. IET-CSJMU Kanpur) Scientist-C and Assistant Professor CSIR-National Metallurgical Laboratory Jamshedpur-831007 http://www.nmlindia.org/ https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra
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