There is just a handful of functionals that are implemented in the QE-libxc interface. You can figure out which ones by looking for __LIBXC in Modules/*f90. With libxc you should use only those. This unsatisfactory state of the art will change hopefully soon.
Paolo On Thu, May 9, 2019 at 7:37 PM Lucas Nicolás Lodeiro Moraga < lucas.lode...@ug.uchile.cl> wrote: > Hi all! > I am running a slab calculation with VDW-DF-OBK8 funtional. I ran it in > two different version, 6.1 (without libXC) and 6.1 (with libXC), and the > energies, forces and eigenvalues are diferent between them. > 6.1 (without libXC): > Total force = 0.008743 > total energy = -21652.60047616 Ry > VBM = -1.3510 eV > CBM = 0.2043 eV > Egap = 1.5553 eV > > 6.1 (with libXC): > Total force = 0.024032 > total energy = -21630.77403542 Ry > VBM = -1.2745 eV > CBM = 0.3095 > Egap = 15840 eV > > I compiled 6.3 with and without libXC and the difference is the same. > Also, I tried with PBE, PBESOL, HSE and PBE0 functionals and the diference > for this functionals are negligible. > Could be possible VDW-DF-OBK8 is wrong in QE or XC library? > > Regards > > Lucas Lodeiro > Universidad de Chile > _______________________________________________ > Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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