[CP2K-user] [CP2K:12450] How to apply homogeneous finite electric field via the modern theory of polarizability

[Ke Zhou]

Hi Juerg Hutter,

Yes, I don't want to add a LDA functional to revPBE.

Do you means I should remove the VWN section?
Now I have removed it, but the temperature is still increasing.

By the way, I found when the EEF is applied, the potential energy of the
system and Cons. Quantity (energy of system + thermalstat ) are also
increased.

Best,
Justin

<hut... at chem.uzh.ch> 于2019年11月4日周一 下午6:20写道：

> Hi
>
> I assume you don't want to add a LDA functional to revPBE?
>       &XC_FUNCTIONAL PBE
>          &PBE
>            PARAMETRIZATION revPBE
>            #SCALE_C 0.0
>          &END PBE
>          &VWN                              <----------
>          &END VWN                          <----------
>       &END XC_FUNCTIONAL
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "Ke Zhou"
> Sent by: cp... at googlegroups.com
> Date: 11/03/2019 04:08AM
> Subject: Re: [CP2K:12449] How to apply homogeneous finite electric field
> via the modern theory of polarizability
>
> 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
> 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 05:45PM
> 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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> [attachment "WATER-1.ener" removed by Jürg Hutter/at/UZH]
> [attachment "water.inp" removed by Jürg Hutter/at/UZH]
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