Dear Abdullah Well, actually you can't, as stated by the error message... Please read
your-path-to-QE/Examples/PW/EXX_example/README HTH Giuseppe On Tuesday, November 08, 2016 10:51:26 AM Abdullah N. Albarakati wrote: > Dear Expert, > > I want to calculate band structure using PBE0, I have run scf calculation > with uniform k-point generation, then I have run pw.x with > "calculation=bands" , but I got the following response > > ******************************************************* > Atomic positions and unit cell read from directory: > ./ZovZu.save/ > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine setup (1): > HYBRID XC not allowed in non-scf calculations > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > ************************************************************ > > Thank you in advance, > > Abdullah > > ________________________________ > > This email and any files transmitted with it are confidential and intended > solely for the use of the individual or entity to whom they are > addressed. If you have received this email in error please notify Email > System Administrator ([email protected] ) . Please note that any views or > opinions presented in this email are solely those of the author and do not > necessarily represent those of the Umm Al-Qura University. Finally, the > recipient should check this email and any attachments for the presence of > viruses. The Information Technology and Technical Support Center of Umm > Al-Qura University accepts no liability for any damage caused by any virus > transmitted by this email. ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
