Dear Jarek, On Feb 10, 2011, at 9:18 AM, Dabrowski Jaroslaw wrote:
> The list of functionals available for PWscf, posted (e.g.) on the QE home > page includes B3LYP and several other hybrid potentials. Still, attempts to > use BL3YP with pw.x from versions 4.1.1 or 4.2.1 of QE and with > calculation=?scf? result in the error message from setup.f90: ?HYBRID XC not > implemented in PWscf?. Was B3LYP removed from recent distributions, or I miss > something else? I could not find any information on this You need to compile Q/E with -DEXX in the DFLAGS of your make.sys file. Then, all of the implemented hybrid functionals will be open to you, and you can experience the joys of converging the k-point mesh for the Fock integral. See examples/EXX_example/README for more information. --William ********************************************************* William D. Parker phone: (630) 252-1775 Computational Postdoctoral Fellow fax: (630) 252-4798 MSD-212, Rm. C-215 Argonne National Laboratory 9700 S. Cass Ave. Argonne, IL 60439 *********************************************************
