Sakthi, There are several linear scaling electronic structure codes that can calculate the total energy for this size system. Take a look at
FreeON (http://freeon.org/) or ErgoSCF (http://www.ergoscf.org/) for example. nick On Thu, Jan 13, 2011 at 22:18, sakthi kumaran <persakthi at gmail.com> wrote: > Dear all > ?????? I want to calculate the total energy of a double walled nanotube > system with some changes.The count on the atom comes around 3000.Is it > possible to do such a large value of atom count for free energy?calculation > in quantum espresso I want to to know the potential energy minima between > the separated nanotubes(the distance between the nanotube is varied to > compute the minima).I cannot comprimise on my atom count.Is it possible to > do such a thing. > > > Thank you > > > Kind regards, > Sakthi > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
