[Pw_forum] Lattice constant for copper

[Krukau, Aliaksandr]

   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"
>
>