[QE-developers] [EXT] Re: Hybrid functional band structure calculation

[Buongiorno Nardelli, Marco]

Also, I might suggest to use a new tool that we have recently released, PAOFLOW, available here: http://aflow.org/src/paoflow/
With that you can compute band structures and much more provided that you can run a projwfc.x post-processing.
marco

Marco Buongiorno Nardelli, PhD
University Distinguished Research Professor
University of North Texas Physics and Chemistry
CEMI, Center for Experimental Music and Intermedia
iARTA, Initiative for Advanced Research in Technology and the Arts
ArtSciLab, ATEC @ the University of Texas at Dallas

http://ermes.unt.edu
http://www.materialssoundmusic.com

From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of dario rocca <roccad at gmail.com>
Reply-To: General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
Date: Sunday, May 6, 2018 at 9:22 AM
To: General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
Subject: [EXT] Re: [QE-developers] Hybrid functional band structure calculation

Dear Shuyang,

As the error message says you cannot do a non-scf calculation with hybrid functionals (namely, you cannot set calculation='bands' or 'nscf').
As an alternative way to compute the bands with PBE0, you can perform a PBE0 scf calculation with nbnd equal to the number of bands you want to compute
and by choosing the densest k-point grid you can afford. Then, you can extract with a script the bandstructure from the scf calculations by selecting
high symmetry k-points and the other k-points that lie in between two high symmetry points.
Of course at first you have to make sure that the k-point grid you chose contains enough k-points to obtain a reasonably smooth bandstructure.
Best,

Dario

On Sun, May 6, 2018 at 3:43 PM, Shuyang Yang <shuyang1 at andrew.cmu.edu<mailto:shuyang1 at andrew.cmu.edu>> wrote:
Hi,  All,

After I run the scf calculation with PBE0, I want to use calculation=‘bands’ with PBE0, but this message occurs:

Error in routine setup (1):
     hybrid XC not allowed in non-scf calculations

Does any one know how to fix it ? Or how can I calculate the hybrid function band structure in the right way.
My qe version is 6.1

Best,
Shuyang,
Carnegie Mellon University
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