[QE-users] Coordination numbers algorithm

[anne etindele]

Dear all

I use quantum Espresso to do structural and electronic characterization of certain nanoparticles. I did a calculation using pw.x and got coordination numbers. I would like to ask a number of questions: 
1. What is the algorithm (formula) used to calculate these coordination numbers?
2. If the coordination number represents the number of bonds between a central atom and its nearest neighbors, what do the decimal coordination numbers obtained in the output mean?
3. For a scientific publication, should the decimal values ​​obtained be rounded to whole values?

I am looking foward to earing from you
Best regards


Dr Anne Justine ETINDELE, PhD
Senior Lecturer
Higher Teachers Training College
University of Yaounde I
P.O. Box 47 Yaounde,Cameroon.
   
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Dr Anne Justine ETINDELE, PhD
Senior Lecturer
Higher Teachers Training College
University of Yaounde I
P.O. Box 47 Yaounde,Cameroon.
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