[Pw_forum] limit on atom count to compute total energy

[Nicolas Bock]

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
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