[CP2K-user] 回复： [CP2K:18539] Positive Polarization energy with SCCS model

['施张胜' via cp2k]

Dear sir, 


Still doesn't make sense, since the COF has polar atoms like N. We simulated deformed COF induced by H2O from AIMD with the same parameters, and the polarization energy is negative as expected.


Following your suggestions, trying the default derivative method FFT still get the positive polarization energy. Should I try other derivative methods?


------------------ 原始邮件 ------------------
发件人:                                                                                                                        "cp2k"                                                                                    <matthias.krack at psi.ch>;
发送时间: 2023年3月13日(星期一) 晚上9:25
收件人: "cp2k at googlegroups.com"<cp2k at googlegroups.com>;

主题: Re: [CP2K:18538] Positive Polarization energy with SCCS model



  
Hi
 
 
 
Convergence does not mean that you obtained a physically meaningful result necessarily. A positive solvation energy is possible and simply means that the solute is not  solvable in the selected solvent based on your simulation (model).
 
As suggested earlier, try the default derivative method FFT instead of CD5, especially when you have a non-orthorhombic cell like in your case. You can  also recast  your unit cell as orthorhombic.
 
 
 
HTH
 
 
 
Matthias
 
 
  
 From: 'Janson Shi' via cp2k <cp2k at googlegroups.com>
 Date: Monday, 13 March 2023 at 08:20
 To: cp2k <cp2k at googlegroups.com>
 Subject: [CP2K:18537] Positive Polarization energy with SCCS model
 
 
Dear sir,
  
 
 
  
Sorry to bother you again. Recently, I have been bothered with SCCS model using cp2k software. Today, I have used the SCCS model to simulate the implicit solvent effect on 2D COF.  However, the polarization energy was jumped from negative value to positive value as marked in the figures below. Although the calculation has been converged at last with large positive polarization energy.
 
  
 
 
  
Herein, is the positive polarization energy normal?  As far as I know, the solvent should decrease the potential surface of the system, so it should be negative.
 
  
 
 
  
If the simulation using SCCS model has some problem with the parameter setting, please give me some instructions to make it right.
 
  
 
 
  
The corresponding files have been attached, and many thanks for your help all the time.
 
  
 
 
  
Best regards,
 
  
Janson Shi
 
  
 
 
  

 
  

 
 
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