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 <[email protected]> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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