Hello everyone I am trying to reproduce graphene band structure. But there is a thing that I dont understand is in AtomicCoordinateAndAtomicSoecies the coordinate for two carbon atoms are .3333 .33333 .00 .6666 .6666 .00
How is that possible? and this file is producing correct band stucture ?Please tell me how it works thanks ANANT VIJAY VARMA M.Tech. STUDENT CENTER FOR CONVERGING TECHNOLOGIES UNIVERSITY OF RAJASTHAN JAIPUR On Fri, Jul 10, 2015 at 1:30 AM, Nadia Salami <[email protected]> wrote: > Dear Dr. Papior, > > Thank you very much for your useful guidance. > I will check them and try to solve. > Best regards. > > On Fri, Jul 10, 2015 at 12:03 AM, Nick Papior <[email protected]> > wrote: > >> >> >> 2015-07-09 17:06 GMT+00:00 Nadia Salami <[email protected]>: >> >>> Dear Transiesta users, >>> >>> I want to calculate the transmission coefficient of electron as a >>> function of energy for some systems, I have set up them in same way. But >>> when I do transiesta calculations for the scattering region of them, the >>> following values for two systems of them appear. >>> >>> Qsol,Qtot: 1803.764 1277.000 1.000 >>> >>> and >>> >>> Qsol,Qtot: 1798.801 1268.000 1.000 >>> >>> I know that whenever Qsol and Qtot are different, transiesta calculation >>> doesn't converge. What are the reasons of the difference? >>> >> Either you have an ill-defined system, i.e. you do not comply to the >> rules of constructing an electrode-device-electrode setup, >> or you use extremely bad calculation parameters for transiesta. >> >>> How can I get rid of the problem? It will be highly appreciated your >>> comments and suggestions. >>> >> 1) Check that your system is complying to the requirements for a >> transiesta calculation (check the manual), 2) check the convergence >> parameters as per your latest mail. >> >> As with any other DFT calculations, convergence tests are to ensure >> converged results. >> >> >>> >>> Thanks in advance. >>> Best regards. >>> Nadia Salami >>> >>> >> >> >> -- >> Kind regards Nick >> > >
