[CP2K-user] [CP2K:12475] How to apply homogeneous finite electric field via the modern theory of polarizability

[Ke Zhou]

Dear Jinggang,

It works well when I reduce the EEF.
Thanks very much for your helps.

Best,
Ke

Jinggang Lan <ljg19... at gmail.com> 于2019年11月6日周三 下午11:20写道：

>       &XC_FUNCTIONAL PBE
>          &PBE
>            PARAMETRIZATION revPBE
>          &END PBE
>       &END XC_FUNCTIONAL
> is for revPBE
>
> I will use CSVR thermostat with 100 time-constant as it's more efficient
> for sampling compared to NH.
> when EEF > 0.35 eV/A the water dissociates as shown by Saitta [
> https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.207801]
> The proton hopping will be really fast under your potential, that's the
> reason why your temperature/energies are crazy.
>
>
> On Monday, 4 November 2019 14:03:59 UTC+1, Ke Zhou wrote:
>>
>> 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
>>
>> <h... 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: 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: 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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