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. - 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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