[DFTB-Plus-User] SCC unconvergence problem

[Bálint Aradi]

> Thank you for suggestion. Now, the convergence problem has solved, but a new problem occurs when I tried to calculate HOMO and LUMO levels of dicyanovinyl sexithiphene (DCV6T). I got the following message:
>  WAVEPLOT  0.3                                                                            
> ================================================================================              

 Your waveplot input is kind of strange. Why do you add an extra "C"
block there? Including wfc.mio-0-1.hsd should be enough. Also, make sure
that you used the right maximal angular momenta in your calculations
("p" for C, "s" for H), sometimes crashes occur, if that is not
compatible with the definitions in the wfc file.


  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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