[Pw_forum] Pw_forum Digest, Vol 40, Issue 20

[Duy Le]

On Thu, Oct 14, 2010 at 3:14 PM, Tram Bui <trambui at u.boisestate.edu> wrote:
> Hi,

Welcome!

>   My name is Tram Bui and i'm new to the forum so i'm not quite sure how the
> Q&A work,

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>but today I want to try the forum with my very first question is
> that: If i want to calculate the total energy based on lattice parameters of
> SiC, how do you determine (or find) the ecutoff (kinetic energy cutoff of
> wave function) value for a material structure such as SiC?

You need to test this value. The total energy of a system will
converge as increasing energy cutoff.

>
> Thank you,
> Tram
>


> --
> Tram Bui
>
> B.S. Materials Science & Engineering
> trambui at u.boisestate.edu

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"