[Pw_forum] 2nd and 3rd energy derivatives using DFPT?

[stefano de gironcoli]

the phonon code evaluates second order derivatives (dynamical matrices).
this is available for NCPP, USPP and PAW

the D3 code computes some of the third order derivatives.
it is working for NCPP only as far as I remember.

forth order derivatives are not computed.

stefano

On 20/04/2016 06:34, Sabry Gad Al Hak Moustafa wrote:
> Hi;
>
> Was wondering if QE can compute 2nd, 3rd and 4th energy derivatives in 
> the DFPT framework? If so, is available in PAW, or just PPs?
>
> Thanks;
> Sabry
>
>
>
> ==================================================
> Sabry G. Moustafa, Ph.D.
> Department of Chemical and Biological Engineering
> 511 Furnas Hall
> University at Buffalo, The State University of New York
> Buffalo, NY 14260-4200
> 716-645-1186 (office)
> 716-239-8543 (cell)
> E-mail: sabrygad at buffalo.edu <mailto:kofke at buffalo.edu>
>
>
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