Please read the manual, it explains the different structural input formats available.
And please, do not "hijack" other peoples threads. :) 2015-07-16 5:41 GMT+00:00 ANANT VIJAY <[email protected]>: > 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 >>> >> >> > -- Kind regards Nick
