<html><head></head><body><div class="ydpedd7232byahoo-style-wrap" style="font-family:courier new, courier, monaco, monospace, sans-serif;font-size:16px;"><div><div dir="ltr" data-setdir="false"><div><div dir="ltr" data-setdir="false"><pre class="ydp2bf5aa6dtw-data-text ydp2bf5aa6dtw-text-large ydp2bf5aa6dtw-ta" data-placeholder="Traduction" id="ydp2bf5aa6dtw-target-text" style="text-align:left" data-ved="2ahUKEwjO54uJmaSHAxWCEVkFHVuXBTkQ3ewLegQIBRAT" dir="ltr"><span class="ydp2bf5aa6dY2IQFc" lang="en">Dear all<br><br>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?<br><br>I am looking foward to earing from you<br>Best regards<br></span></pre></div><div><br></div><div><br></div><div class="ydpb862bbe5signature"><div style="font-family:courier, monaco, monospace, sans-serif;font-size:16px;"><font size="3"><b>Dr Anne Justine ETINDELE, PhD<br>Senior Lecturer<br>Higher Teachers Training College<br>University of Yaounde I<br></b></font><div><font size="3"><b>P.O. Box 47 Yaounde,Cameroon.<br></b></font></div></div></div><div class="ydp621d0aebjb_0 ydp621d0aebX_6MGW ydp621d0aebN_6Fd5"></div><span class="ydp621d0aebem_N ydp621d0aeben_N"></span><ul data-test-id="navigable-list" class="ydp621d0aebhd_n ydp621d0aebP_0 ydp621d0aebH_6D6F ydp621d0aebM_0 ydp621d0aebir3_0 ydp621d0aebiy_h ydp621d0aebA_6EqO ydp621d0aebc1AVi73_6FsP ydp621d0aebD_F ydp621d0aebab_C"><li class="ydp621d0aebG_e ydp621d0aebp_R"><span class="ydp621d0aebr_P ydp621d0aebD_F ydp621d0aebM_1Eu5U7 ydp621d0aebcdPFi_Z1oI2WW ydp621d0aebcdPFi4_Z29WjXl ydp621d0aebrtlR_h_2gl0WC"></span><br></li></ul></div><div><br></div></div><div><br></div><div class="ydpedd7232bsignature"><div style="font-family:courier, monaco, monospace, sans-serif;font-size:16px;"><font size="3"><b>Dr Anne Justine ETINDELE, PhD<br>Senior Lecturer<br>Higher Teachers Training College<br>University of Yaounde I<br></b></font><div><font size="3"><b>P.O. Box 47 Yaounde,Cameroon.<br></b></font></div></div></div></div></div></body></html>