[QE-users] band structure with HSE functional

[Lorenzo Paulatto]

On 1/13/21 12:20 PM, abd el ali el omrani wrote:
> Hello quantum espresso users,
> I have calculated the band gap by HSE functional, but when I wanted to 
> plot the band structure  I realised that I can't do it by bands.x.
> I would please if any one can help me to do the band structure by HSE 
> functional?
>
Hello,

if you use the very last version of QE (6.7MaX) you can use the card 
"ADDITIONAL_K_POINTS" to add a series of k-points to plot directly in 
the SCF calculation. See the manual INPUT_PW and the example in 
PP/examples/exx_scf_bands_example. You can also do this in older 
versions of QE but you have to do it by hand. This method can quickly 
become very expensive if you use nqx>1

Another method is to obtain the bands from Wannier/Fourier 
interpolation, using open_grid.x, as explained in 
PP/examples/W90_open_grid_example

hth


> thank you in advance.
> -- 
> /Best regards,/
> /
> /
> /Abdelali El Omrani/
> /******************************/
> /PhD Student
> /
> /Laboratoire des sciences des Matériaux, des Milieux et de la 
> Modélisation (LS3M)/
> /Faculté Polydisciplinaire de Khouribga
> /
> /Université Sultan Moulay Slimane
> /
> /Béni Mellal , Maroc/
>
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