[Pw_forum] Equilibrium Lattice Constant

[Максим Арсентьев]

For me vc-relax is practically more convenient: you do not need make
additional operations

2016-08-02 2:07 GMT+04:00 Mofrad, Amir Mehdi (MU-Student) <
amzf5 at mail.missouri.edu>:

> Dear all,
>
>
> Based on the materials available on the internet, I have realized that
> apparently there are two ways to find the lattice constant:
>
>
> 1. After finding the the converged cutoff from scf calculations, use that
> value for different lattice parameters and find the corresponding minimum
> energy.
>
> 2. Use "vc-relax" for different values of cutoff and find the lattice
> constant that gives you the minimum energy.
>
>
> Which one is more accurate? And, is there more than that to do find the
> lattice parameter?
>
>
> P.S. I want to find the lattice constant of a material consisting only of
> Si and O.
>
>
> Any help would be thoroughly appreciated.
>
>
> Best,
>
>
> Amir M. Mofrad
>
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-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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