[QE-users] Problem using SCAN in pp.x

[Fabrizio Ferrari]

Hello, that message comes out only if libxc has not been linked during
compilation. Maybe you should try a make clean and recompile everything by
checking that libxc stuff is properly set in the make.inc file from the
beginning.
Cheers,
Fabrizio

On Thu, Dec 5, 2019 at 11:09 PM Abhirup Patra <abhirupp at sas.upenn.edu>
wrote:

> Dear QE users and developers,
>
> I am using QE-6.4.1 compiled with the latest version of LibXC for
> relaxation and band structure calculations, which went smoothly (without
> spin-polarization, I could not use npsin = 2 with SCAN). However, when I am
> trying to compute electrostatic potentials using the "pp.x" I am getting
> the following error:
>
> Error in routine set_dft_from_name (2):
> libxc needed for this functional
>
> Do I have to make pp.x in a special way to access  LibXC?
>
> Best,
> Abhirup
>
> -------------------------------------------------------------------------------------------------------------------------------------
> Abhirup Patra
> Postdoctoral Research Fellow
> Department of Chemistry
> University of Pennsylvania
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