[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 48, Issue 4

[bigcontinent]

Dear Bálint 
      At the first glance, I also think it is the problem of structure, but there is only minor difference between the final and the start structure. I will keep looking for other possbilities. 
      Thank you very much. 

Best regards
Xin


2012-01-19 



bigcontinent 



发件人： dftb-plus-user-request 
发送时间： 2012-01-18  20:00:24 
收件人： dftb-plus-user 
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主题： DFTB-Plus-User Digest, Vol 48, Issue 4 
 
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Today's Topics:
   1. Re: help:an error in PBC calculation (B?lint Aradi)
----------------------------------------------------------------------
Message: 1
Date: Wed, 18 Jan 2012 09:48:45 +0100
From: B?lint Aradi  <balint.aradi at bccms.uni-bremen.de>
To: User list for DFTB+ related questions
<dftb-plus-user at dftb-plus.info>
Subject: Re: [DFTB-Plus-User] help:an error in PBC calculation
Message-ID: <4F16876D.4020305 at bccms.uni-bremen.de>
Content-Type: text/plain; charset="gb2312"
On 01/18/2012 01:59 AM, bigcontinent wrote:
> Dear Ben
>        Thank you for your reply, but the two possibilities you mentioned
> are not responsible for the wrong with the calculation. After I changed
> the value of CouplingStrength and using SCC, the error still occurs.
> Also,I set the temperature of 300k and using NVT ensemble in the
> calculation, but I found that the temperature is obviously out of
> control. Based on my experience, it seems that there is some problem for
> the structure, but it is really validate by materialstudio.

 You should look at the last structure, for which the diagonalization
fails. My guess would be, that there are some short interatomic
distances, which causes the diagonalizer to fail.
  Best regards,
  B?lint
-- 
Dr. B?lint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/
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