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?
Giovanni > On 25 Jan 2016, at 19:04, Kondaiah Samudrala <[email protected]> wrote: > > Dear all, > > 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. > > 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) > > or > > Shall I go for calculations with non-hexagonal structures of 2D > materials+direct substitutions ?? > > Please help me in this regard. Thanks in advance > > S. Applakondaiah > Researcher > SAINT > Korea > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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