[Pw_forum] B3LYP in PWscf

William Parker wparker at anl.gov
Thu Feb 10 16:53:22 CET 2011

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 D. Parker                 phone: (630) 252-1775
  Computational Postdoctoral Fellow   fax: (630) 252-4798
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  Argonne National Laboratory
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  Argonne, IL 60439

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