[Pw_forum] Regarding band structure calculation using hybrid functionals

[Ari P Seitsonen]

Dear Piyush Kumar,

   I wonder if this should already be upgrade to FAQ - in any case, it is 
not straightforward to implement the calculation of properties with 
hybrid functionals on k points that are not part of a uniform mesh, that 
is why to my limited knowledge no DFT-HF code can do it. I can think at 
least of trying to use a mesh that includes sufficient number of k points 
on the uniform mesh for a plot of the band structure, some kind of 
algorithm of interpolation (either directly numerically or fitting some 
kind of tight-binding model).

     Greetings from Lausanne,

        apsi

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   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Wed, 17 Jun 2015, Piyush Kumar wrote:

> Dear All,
>  I am trying to calculate band structure of phosphorene using hybrid functional (hse). But I am getting the error  "hybrid XC not allowed in non-scf
> calculations".
>  Is there any way to calculate band structure using hybrid functionals? 
> 
> Piyush Kumar
> M. Tech. Student
> IIT Kanpur, India
>