[QE-users] Regarding band gap error

[Giuseppe Mattioli]

Dear User (please sign always with name and affiliation your posts)

1) The usefulness of our replies is proportional to the details in  
your post, which are scarce.

2) We can help you if something goes wrong in the calculation. It is  
much more difficult that we know the physics of your calculations,  
unless it is a very simple physics.

HTH
Giuseppe

Quoting Satyasiban Dash ph19d005 <ph19d005 at smail.iitm.ac.in>:

> Dear Users
>   I have been trying to calculate the properties of a heterojunction
> consisting of a cubic and wurtzite structure along Z-direction.Instead
> applying proper vacuum of around 20 angstrom I don't get any band gap.
> After relaxation the structure is losing its symmetry. Please suggest to me
> is there any better way to couple these two space groups?
>
>
> Thank You



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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