[Pw_forum] Young's Modulus

[Eduardo Ariel Menendez Proupin]

Hi,
I think we always know what WE do, but not all of what computers do :-(.

Mohsen, did you relaxed the atoms after the compression? Why did you
calculate force and not stress. Have you used a finite nanotube and computed
the forces upon the atoms of the edge? Finally, how is defined A in
E=(F/A)/((L-L0)/L0)
for the case of a single nonotube?
Best regards
Eduardo

Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez

Let's pray for the 33 trapped miners! Four months to rescue



> ---------- Mensaje reenviado ----------
> From: Stefano Baroni <baroni at sissa.it>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Date: Wed, 22 Sep 2010 19:43:15 +0200
> Subject: Re: [Pw_forum] Young's Modulus
> For that, also LRT akkows one to know what one is doing ... ;-)
> SB
>
> On Sep 22, 2010, at 7:30 PM, Mehmet Topsakal wrote:
>
> Dear Eyvaz,
>
> I think you omitted one more thing to mention. Brute-force method also
> allows one to know what he is doing.
>
>
>
> On Wed, Sep 22, 2010 at 8:14 PM, Eyvaz Isaev <eyvaz_isaev at yahoo.com>wrote:
>
>> Hi,
>>
>> Yes, you are right about Abinit for elastic constants calculations. The
>> main question is which method (Abinit or via total energy) is easier
>> and less time-consuming.
>>
>> Bests,
>> Eyvaz.
>> -------------------------------------------------------------------
>> Prof. Eyvaz Isaev,
>> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
>> Sweden
>> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
>> Russia,
>> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>>
>
>>
-- 


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