[QE-users] Dangling bonds with CdS

[Dr. SUNIL KUMAR]

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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