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

[Abhirup Patra]

Dear Fabrizio,

As I explained in my first email, I have compiled (used "make all" ) it
properly with the latest version of libxc and I could successfully run
relax, scf, nscf... calculations. The error
message came up only when I used "pp.x" to extract electrostatic potential
from those calculations using SCAN.

I will try to recompile it and see if the error exists.

Best,
Abhirup
-------------------------------------------------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania


On Fri, Dec 6, 2019 at 4:40 AM Fabrizio Ferrari <ferrariruffino.fz at gmail.com>
wrote:

> 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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