[DFTB-Plus-User] parameter,SIGSEGV,MullikenAnalysis

[Bálint Aradi]

Dear chao,

On 10/18/2012 10:27 AM, 张超 wrote:
> Dear all,
> 
> I have three question.
> 
> 1) Could you please tell me what is the difference between
> mio-0-1.tar.gz, mio-1-1.tar.gz, pbc-0-3.tar.gz and matsci-0-3.tar.gz?
> I plan to simulate the dynamic process of carbon nanotube, which one
> should I use?

 Please read the papers about the sets to get an idea, for which systems
they were parametrized for. You should choose the one, which was created
for systems closest to yours. And also, make some tests yourself and
compare it agains ab initio, to make sure, things work as expected. In
your case probably all three, pbc, mio and matsci are fine.

> 
> 2) When the timestep is equal to 1.0 fs and the Steps is 3000, 
> Molecular dynamics is completed.
>    But when the timestep is equal to 0.01 fs and the Steps is 300000,
>    the output is error (forrtl: severe (174): SIGSEGV, segmentation
> fault occurred).
>    Who can tell me the reason and how to resolve?

 Probably the DivideAndConquer diagonalizer in LAPACK. Try to use
Eigensolver = RelativelyRobust {}.


> 3) When should I set the MullikenAnalysis (Yes)?

 When making NON-SCC calculation (which does not needs charge
information) but you want to print out the charges.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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