Zero reference level

Andrei Buin phqu... at gmail.com
Tue Aug 12 22:52:55 CEST 2014


Thanks Matt,

What about MT solver ? 

вторник, 12 августа 2014 г., 15:33:56 UTC-4 пользователь Matt W написал:
>
> If you plot v_hartree_cube in the dft section you can see what is going on 
> - this is the electrostatic potential on a grid that you can view with vmd 
> or whatever you like.
>
> For a charge neutral system, the vacuum level (i.e. electrostatic 
> potential) should be at 0 (fairly confident for the wavelet Poisson 
> solver), or at least a constant if your cell is sufficiently large..
>
> Matt
>
> On Tuesday, August 12, 2014 8:19:54 PM UTC+1, Andrei Buin wrote:
>>
>> I was wondering what is the vacuum level in NON-PERIODIC calculations ?
>>
>> Is zero the vacuum level ?
>>
>> How is it defined ?
>>
>
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