pedro.autreto.com <http://pedro.autreto.com/> Department of Mechanical Engineering & Materials Science Rice University Ajayan Group Mechanical Laboratory - Room 202 P O Box 1982 Houston, TX 77251-1892 Universidade Estadual de Campinas - UNICAMP Instituto de Fisica Gleb Wataghin - IFGW Grupo de Sólidos Orgânicos e Novos Materiais - GSONM Departamento de Fisica Aplicada - DFA Room 62 - CEP: 13083-970 -Caixa Postal: 6165 Mobile: +1 (970) 58PEDRO [email protected] / [email protected] <mailto:[email protected]> /[email protected] <mailto:[email protected]> ===================================== > On Jan 11, 2015, at 1:04 PM, Seyed Mohammad Tabatabaei <[email protected]> > wrote: > > Dear all, > > I am trying to relax an armchair MoS2 nanoribbon. My initial > coordinates are taken from the MoS2 sheet. My .fdf file together with > my intial positions are attached. The problem is that after about 70 > steps of CG relaxation, all the atoms are coming together and the > distances between atoms are much shorter than the initial ones. The > relaxed structure after about 70 steps is attached in elec.XV file. I > have successfully done relaxations for the MoS2 sheet but it seems > that I am not able to relax the nanoribbon. Any helps would be > apprecited. > > Bests, > Mohammad, > <INPUT.fdf><POSITIONS.fdf><elec.XV>
