[Pw_forum] CNT unit cell vectors
nkxirainbow at gmail.com
Mon Jun 17 18:24:55 CEST 2013
> 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?
> On Jun 15, 2013, at 4:03, "pw_forum-request at pwscf.org"
> <pw_forum-request at pwscf.org> wrote:
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School of physics, Fudan University, Shanghai, China
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