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 / [email protected] / 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
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