[Pw_forum] Lattice constant for copper

[Eric Germaneau]

Hey Alex,

Thank you for the explanation.

On 03/02/2011 07:21 PM, Krukau, Aliaksandr wrote:
>     Dear Duy Le and Fabio Negreiros,
>       Thank you very much! I redid calculation with 12 x 12 x 12 k-point
> grid and got lattice constant of 6.86 a.u., as previously reported. Now
> I realize I put 12 x 12 x 1 grid by mistake.
>     To Eric Germaneau:
>       I calculate equilibrium lattice structure at OK by doing a number
> of 'relax' calculations at different lattice constants. For copper,
> there is only one atom in the basis, so 'relax' and 'scf' are
> equivalent.
>      You are right, experimental lattice constant was measured at room
> temperature, and my calculation provides the lattice constant at OK. So
> I neglect the temperature dependence. But molecular dynamics can
> calculate lattice constant for non-zero temperature.
>     Best regards,
>     Alex Krukau,
>     Indiana University
>
> Quoting Duy Le<ttduyle at gmail.com>:
>
>> Did you check your k-point sampling?
>> --------------------------------------------------
>> Duy Le
>> PhD Student
>> Department of Physics
>> University of Central Florida.
>>
>> "Men don't need hand to do things"
>>
>>
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-- 
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/ --- Mahatma Gandhi ---

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

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