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

[张超]

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?

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?

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

Thank you
chao


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20121018/cc14ee33/attachment.html>