[Pw_forum] different born effective charges

[VineetKumar Pandey]

Sir I just want to know whether,what I have got , is right or not
Because in Ey , it is quite different .




On 5 Apr 2017 5:57 p.m., "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
wrote:

On Wednesday, 5 April 2017 12:45:05 CEST VineetKumar Pandey wrote:
> in the output file of ph.x executable, there is given effective charges
> calculated by different methods (1. through force per unit electric field,
> 2. through polarisation per unit cell ). and both are different. which one
> is reasonably good?

One is as good as the other, if you need more precision you have to increase
the convergence parameters, more likely the k-points and the cutoff.

kind regards


--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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