The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)

Matt W mattwa... at gmail.com
Fri Aug 4 15:40:35 CEST 2017


Hi,

if you are not using mixing, cp2k reports the fermi level as that of the 
HOMO (or valence band maximum if you prefer). At 0K, the fermi level can be 
anywhere in the band gap.

You are applying some broadening when you plot the dos, so it looks like 
the fermi level is just below the band edge.

Matt



On Friday, August 4, 2017 at 1:52:39 PM UTC+1, zhj... at gmail.com wrote:
>
> Dear CP2K Users/Experts,
>
> I was used CP2K with HSE06 and gamma point to calculate the DOS of 
> BaTiO3(contain 625 atoms, 19.96*19.96*20.18 A^3 ), but the results is 
> confused. BaTiO3 is the insulator, but the Fermi level is not in the band 
> gap. The system is optimized using GEO_OPT. So, can anyone tell me what's 
> going on?  
>
>
>
> Regards,
> Zhjs
>
>
>
>
>
> <https://lh3.googleusercontent.com/-ZMZMLng-HCc/WYRt46E__gI/AAAAAAAAAAQ/fIwVba7KR4soyj56x-TzcNlOrPfhy1_SwCLcBGAs/s1600/QQ%25E5%259B%25BE%25E7%2589%258720170804205149.png>
>
>
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