[CP2K-user] [CP2K:12445] How to apply homogeneous finite electric field via the modern theory of polarizability

[Ke Zhou]

Hi Juerg Hutter,

Thanks for your suggestions.
But comes another question that the temperature of bulk water increases 
with time if applying external electric field (EEF).

Here I use Noose Hoover thermalstat with time constant 100 fs and the EEF = 
1 V/A. The initial structure is from AIMD simulation of bulk water without 
EEF. 

The appendix is my input file and one of the output file (*.ener). Can you 
give me some suggestion?

Best,
Justin





在 2019年11月1日星期五 UTC+8上午1:01:33，jgh写道：
>
> Hi 
>
> no, this is the Berry phase approach. 
> See the manual for more information and links to the relevant papers. 
>
> 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: "Ke Zhou" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 10/31/2019 05:45PM 
> Subject: Re: [CP2K:12445] How to apply homogeneous finite electric field 
> via the modern theory of polarizability 
>
> Dear Juerg Hutter, 
>
> I think PERIODIC EFIELD means the potential is saw-like.  So it cannot be 
> used for simulation of bulk water. 
>
> Is there another alternative method? 
>
> Best, 
> Justin   
>
> 在 2019年11月1日星期五 UTC+8上午12:31:09，jgh写道： 
> Hi 
>   
> have a look at this input section 
>   
> CP2K_INPUT / FORCE_EVAL / DFT / PERIODIC_EFIELD 
>   
> 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 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>   
> -----c... at googlegroups.com wrote: ----- 
> To: "cp2k" <c... at googlegroups.com> 
> From: "Ke Zhou"   
> Sent by: c... at googlegroups.com 
> Date: 10/31/2019 05:21PM 
> Subject: [CP2K:12443] How to apply homogeneous finite electric field via 
> the modern theory of polarizability 
>   
> Dear all, 
>   
> I want to simulate bulk water under electric filed.   
> I know we can use &EXTERNAL_POTENTIAL to add electric filed. But I think 
> it can only be used for slab system. 
> In the literature, I found macroscopic polarization and finite electric 
> fields are treated with the modern theory of polarization. 
>   
> So, how to apply homogeneous finite electric field via the modern theory 
> of polarizability like in PWscf? 
>   
> Best, 
> Justin   
>   
>     
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