[Pw_forum] Hot can I calculate band structure using PBE0

Abdullah N. Albarakati anbarakati at uqu.edu.sa
Tue Nov 8 11:51:26 CET 2016


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

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