[Pw_forum] CNT unit cell vectors

[xirainbow]

> what is the difference between scf and relax calculations since all DFT are self consistent?
             In relax calculation, atoms move to decrease the energy.
             In scf, atoms are fixed.

> I found carbon nanotubes input files using ibrav=6 and others using ibrav=8, so how can I which one I should use?
            As long as the distance between neighboring CNT is big
enough, you can choose any one.




On Sun, Jun 16, 2013 at 2:00 AM, Mahmoud Hammouri <mhm at nmsu.edu> wrote:
> Thank you Wang for you answer. I found carbon nanotubes input files using
> ibrav=6 and others using ibrav=8, so how can I which one I should use?
> Another question: what is the difference between scf and relax calculations
> since all DFT are self consistent?
>
> Mahmoud
>
> On Jun 15, 2013, at 4:03, "pw_forum-request at pwscf.org"
> <pw_forum-request at pwscf.org> wrote:
>
> Wang
>
>
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-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China