[CP2K-user] [CP2K:12449] How to apply homogeneous finite electric field via the modern theory of polarizability

[hut... at chem.uzh.ch]

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   
  
    
  --   
 You received this message because you are subscribed to the Google Groups "cp2k" group.  
 To unsubscribe from this group and stop receiving emails from it, send an email to c... at googlegroups.com.  
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/32935721-76e3-4f69-a5f9-74b5b93cfa05%40googlegroups.com.  
   
   
  --  
 You received this message because you are subscribed to the Google Groups "cp2k" group. 
 To unsubscribe from this group and stop receiving emails from it, send an email to c... at googlegroups.com. 
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5703f430-e255-437b-851d-b7668319c98b%40googlegroups.com. 
  
  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/c2bc8956-6973-49a3-bd7e-7f5abe792084%40googlegroups.com.
 

[attachment "WATER-1.ener" removed by Jürg Hutter/at/UZH]
[attachment "water.inp" removed by Jürg Hutter/at/UZH]