[Pw_forum] Band gap

[Stefano Baroni]

On Jan 19, 2013, at 9:24 AM, ramzi alaya wrote:

> 
> Hi everyone,
> When we want to use a supercell to treat the case of alloys, we are actually folding of the Brillouin zone to the point gamma, how to determine the energy gap from the band structure
>  (? - ? and ? - X).

As usual, I would say: E(gap)=E(LUMO)-E(HOMO)

SB

---
Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)
on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (until March 2013)

I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck






-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130119/3b9c6caf/attachment.html>