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 16:50:37 CEST 2017


Hi,

there is not a problem. 

CP2K reports the fermi level at the same energy as the HOMO. Your 
smearing-pdos script broadens the energy of the highest level so it looks 
like there is DOS slightly above the reported fermi level.  But this is 
just an artifact of the broadening applied for plotting - e'd guess this 
might be set by the 'ww = 0.08' in your script - try reducing this and see.

Matt




On Friday, August 4, 2017 at 3:26:53 PM UTC+1, zhj... at gmail.com wrote:
>
> Hi, Matt,
>>>
>>
> Thank you for your reply.
> Now the Fermi level is not in the band gap, can you tell me how can I 
> solve this problem? 
>
>
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