<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">I’ve not well understood your problem. Are you doing kind of vc-relax calculations in the presence of impurities and the unit cell changes from hexagonal to something else? Or are you loosing, after doping, some symmetries that you find in the case of pristine graphene?<div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 25 Jan 2016, at 19:04, Kondaiah Samudrala <<a href="mailto:konda.physics@gmail.com" class="">konda.physics@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear all,<div class=""><br class=""></div><div class=""><div style="font-size:12.8px" class="">Primary, I am struggling to make direct substitute of a transition metal to graphene 2D mono layer (in different concentration levels with 4X4X1 super cell). Precisely, except from single atom substitution, all the other output file changes their symmetry from hexagonal structure. </div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">Here, I am confusing that the above effect is mainly from substitution or any other ??? (My supercell calculations with out substitution were successful with hexagonal symmetries)</div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">or</div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">Shall I go for calculations with non-hexagonal structures of 2D materials+direct substitutions ?? </div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">Please help me in this regard. Thanks in advance</div></div><div style="font-size:12.8px" class=""><br class=""></div><div style="font-size:12.8px" class="">S. Applakondaiah</div><div style="font-size:12.8px" class="">Researcher</div><div style="font-size:12.8px" class="">SAINT</div><div style="font-size:12.8px" class="">Korea</div></div>
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-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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