One needs to recompile the code switching on the exact exchange feature. have a look at the README example in EXX_example
Stefano de Gironcoli On 02/10/2011 04:18 PM, 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 subject. But I found > several remarks indicating that people used PWscf with B3LYP, and this > confuses me even more. > > Cheers -- Jarek > > > > _____________________________________________ > > Dr.rer.nat. Jaroslaw Dabrowski > Scientist > Materials Research > IHP > > Fon: +49 (335) 5625-316 > Fax: +49 (335) 5625-681 > E-Mail: dabrowski at ihp-microelectronics.com > Website: > http://www.ihp-microelectronics.com<http://www.ihp-microelectronics.com/> > > _____________________________________________ > > IHP GmbH > Innovations for High Performance Microelectronics > Leibniz-Institut f?r innovative Mikroelektronik > Im Technologiepark 25 > 15236 Frankfurt (Oder) > Germany > > Gesch?ftsf?hrer: Prof. Dr. Wolfgang Mehr, Manfred St?cker, Vorsitzende des > Aufsichtsrates: Konstanze Pistor > Handelsregister: HRB 1982 Amtsgericht Frankfurt (Oder) , Steuernummer: > 061/12500152, Umsatzsteuer-ID: DE 138996546 > > Die IHP GmbH ist Mitglied der Leibniz-Gemeinschaft und wird von der > Bundesrepublik Deutschland und dem Land Brandenburg institutionell finanziert. > > Diese E-Mail enth?lt vertrauliche und / oder rechtlich gesch?tzte > Informationen. Wenn Sie nicht der richtige Adressat sind oder diese E-Mail > irrt?mlich erhalten haben, informieren Sie bitte sofort den Absender und > vernichten Sie diese Mail. Das unerlaubte Kopieren sowie die unbefugte > Weitergabe dieser Mail sind nicht gestattet. > > This e-mail contains confidential and / or privileged information. If you are > not the intended recipient or have received this e-mail in error, please > notify the sender immediately and destroy this e-mail. Any unauthorized > copying, disclosure or distribution of the material in this e-mail is > strictly forbidden. > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110210/aeeadb8a/attachment.htm
