[CP2K-user] [CP2K:12268] Binding energy with charged unit cell

[qi zhang]

Dear jgh:

I'm new to CP2K. My system is also a charged system, and periodic.  I want 
to compute the single point energy of this system. So  is there any way I 
can see 

the neutralizing background  charge that you mentioned above.

THANKS

qzhang


在 2019年9月25日星期三 UTC+8下午6:19:39，jgh写道：
>
> Forgot: If the system is charged, you get a neutralizing background 
> charge for periodic systems. This leads to slow convergence of 
> binding energies. 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: c... at googlegroups.com <javascript:> 
> From: h... at chem.uzh.ch <javascript:> 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 09/25/2019 12:18PM 
> Subject: Re: [CP2K:12268] Binding energy with charged unit cell 
>
> Hi 
>
> your problem is equivalent to the problem of calculating 
> charged defect energies in solids. There is a huge literature 
> on how to solve the problems related to periodic boundary 
> conditions. See for example the papers by Alfredo Pasquarello. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "LK" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 09/23/2019 10:32PM 
> Subject: [CP2K:12258] Binding energy with charged unit cell 
>
> Hello All, 
>
> I'm trying to calculate the binding energy of an ion inside a condensed 
> phase unit cell. 
>
> The energy difference equals the energy of the full (neutral) liquid 
> system minus the energy of two oppositely charged systems: vacuum-phase 
> molecule (in this case, negatively charged) and liquid/hole combo 
> (positively charged). 
>
> Simply setting the CHARGE setting in my input file leads to spurious 
> results, especially large dependence on vacuum-phase ion's energy on the 
> unit cell size. 
>
> I've been playing around with turning the liquid unit cell into a cluster, 
> and trying to calculate the energy without periodicity, i.e. using WAVELET 
> poisson with ANALYTIC solver. But I'm not sure whether this plays nice with 
> the CHARGE keyword. 
>
> Maybe a better way would be to stay within periodic boundary conditions, 
> but turn on MULTIPOLE poisson method...again, not sure how this plays with 
> having a charged unit cell. 
>
> I can't find in the documentation what exactly setting a nonzero CHARGE 
> does... does it do nothing, or does it automatically turn on a background 
> jellium? 
>
> Any suggestions would be greatly appreciated. 
>
> Thanks, 
>
> L.K. 
>
>
>
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