[Pw_forum] Electron affinity calculation

[Stefano Baroni]

because they tend to the same value far out in the vacuum, but the  
Hartree potential does so more fast than the total potential. can you  
tell why? SB

On Jan 31, 2007, at 5:09 PM, Alexander Shaposhnikov wrote:

> Why the average hartree potential?
> Shouldn't it be the total potential averaged in  the median plane
> in-between the slabs?
>
> Best Regards,
> Alexander Shaposhnikov
>
>
> On Wednesday 31 January 2007 21:14, Davide Ceresoli wrote:
>> Alexander Shaposhnikov wrote:
>>> I have tried several slab models and the first conduction band
>>> is still meaningless, i.e. much higher than it should be in real
>>> crystall. I have not tried to optimize the structures though.
>>
>> Have you subtracted the value of the vacuum level from the edge
>> of the conduction band? in a slab geometry the vacuum level is
>> given by the average hartree potential in the vacuum region,
>> in between the slab.
>>
>> HTH
>>
>> Davide
>>
>>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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