[Sax-project-users] large system

[marsamos at democritos.it]

Hi everybody, in any case (independently of the code), you will need a 
supercomputer! cray xt6 or similar (higher). Look at the convergence 
param such as cutoff_polarizability and the wave functions cutoff, if 
2Ry for cutoff_polarizability and 15Ry for wave functions and fock 
operator is enough and you have a cray xt6 (516 proc for each run) then 
it could be!

good luck

Layla

Quoting "Chen, Zhifan" <ZChen at cau.edu>:

> Hi, everyone,
>     I need to calculate the optical property for the nanotube wrapped 
> with flavin. The system has 666 atoms.
> is anyone has a revised sax code to handle 666 atom? Is it in 
> principle possible to do this with sax program?
> any other better chooice?
>
>
> Zhifan Chen
>



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