[Pw_forum] Pseudopotential in calculation of interatomic force constants.

[Lorenzo Paulatto]

On 10/11/17 05:38, 方子明 wrote:
> Does this 
> mean PAW can not be used as the pseudopotential to calculate IFC?

There is no reason for which a PAW pseudopotential cannot be used in a 
supercell. If your calculation does not converge, the reason is elsewhere.

> If 
> not, how can I achieve the convergence?

With the minimal amount of information you provide its impossible to say 
anything.

kind regards


-- 
Lorenzo Paulatto - Paris