[CP2K:4619] Re: energy drift in NPT MD simulation

hut... at pci.uzh.ch hut... at pci.uzh.ch
Thu Sep 19 11:09:14 CEST 2013


Hi

- Is your system stable in NVT dynamics?
- Have also a look at the forces and stress tensor. Anything special there?
- What about the SCF convergence in the first steps? Is it smooth or
  do you get strange behaviour?
 
regards

Juerg

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Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
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CH-8057 Zurich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Bonakala Satyanarayana 
Sent by: cp... at googlegroups.com
Date: 09/19/2013 11:01AM
Subject: Re: [CP2K:4619] Re: energy drift in NPT MD simulation

Dear Matt W, 
                   The cell_ref parameters are expected cell parameters, which are observed through experiment. When I had gone through the previous mailing list for reference cell parameters, they suggested that these parameters should be close to the expected cell parameters. So that I have given those parameters.      

Thank you

B.Satyanarayana, Ph. D
Molecular modeling lab
JNCASR
Bangalore 

On Thu, Sep 19, 2013 at 2:19 PM, Matt W <MattWa... at gmail.com> wrote:
  
Hi,

well your system is clearly exploding. Your cell_ref parameters look inconsistent with your actual cell - maybe the stress tensor is very bad!
  
  &SUBSYS
    &CELL
      ABC 21.8620 16.2099 43.6020  
      ALPHA_BETA_GAMMA 90.0 92.7540 90.0
     &CELL_REF
      ABC 22.8620 17.2099 44.6020
      ALPHA_BETA_GAMMA 90.0 126.0 90.0
     &END CELL_REF
      
    &END CELL

  
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