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 <[email protected]> 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 <[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 > > _______________________________________________ > 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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