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

[Jinggang Lan]

      &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 <javascript:>> 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 
>> <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: 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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