[CP2K-user] [CP2K:18532] Problem with the convergence of SCCS model

['施张胜' via cp2k]

Dear sir,


Many thanks for your help that means a lot to me.


Best regards,
Zhangsheng Shi 



发自我的iPhone


------------------ Original ------------------
From: Krack Matthias <matthias.krack at psi.ch>
Date: Fri, Mar 10, 2023 10:25 PM
To: cp2k at googlegroups.com <cp2k at googlegroups.com>
Subject: Re: [CP2K:18532] Problem with the convergence of SCCS model



  
Dear Janson Shi
 
 
 
Try to reduce RHO_MAX and RHO_MIN, e.g. to 1.0E-4 and 1.0E-5 and use the default derivative method FFT instead of CD5. I suggest also to use the wfn restart file from  the run without SCCS for restart. Activate an &OUTER_SCF using the same EPS_SCF value as in the &SCF section (2.0E-7 for instance) to accelerate the SCF convergence. Set MAX_SCF in the &SCF section to 20 (inner loop iteration steps, after which a new outer  SCF iteration is triggered).
 
 
 
HTH
 
 
 
Matthias
 
 
  
 From: 'Janson Shi' via cp2k <cp2k at googlegroups.com>
 Date: Friday, 10 March 2023 at 05:25
 To: cp2k <cp2k at googlegroups.com>
 Subject: [CP2K:18529] Problem with the convergence of SCCS model
 
 
Dear sir,
  
 
 
  
I have stuck in the SCCS model for couple of days to calculate the system of 2D material and H2O molecules. Still, the system is quite difficult to converge. Please give me some  instructions to change some related parameters in the *inp files. By the way, the system can be converged without SCCS model.
 
  
 
 
  
Best regards,
 
  
Janson Shi 
 
 
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