[DFTB-Plus-User] Failure in diagonalisation routine zhegvd, non-positive definite overlap! Minor 302 responsible

[Gabriele Penazzi]

Dear Mahdi,

you should specify the structure as a cluster (C) instead of supercell (S).
Remember to also delete the lattice vectors at the end of the gen file.

Best,
Gabriele


On 12/08/2013 01:50 PM, Mahdi Abedini wrote:
> Dear all,
> I tried to calculate the transport properties of CNT (8,0), however, 
> they stopped with error message "Failure in diagonalisation routine 
> zhegvd, non-positive definite overlap! Minor    302 responsible".
>
> WARNING!
> -> Atoms     4 and    12 too close to each other! (dist= 0.205132E-06)
> WARNING!
> -> Atoms     8 and    16 too close to each other! (dist= 0.205132E-06)
> WARNING!
> -> Atoms    17 and    25 too close to each other! (dist= 0.205132E-06)
> WARNING!
> -> Atoms    21 and    29 too close to each other! (dist= 0.205132E-06)
> WARNING!
> -> Atoms    36 and    44 too close to each other! (dist= 0.205132E-06)
> WARNING!
> -> Atoms    40 and    48 too close to each other! (dist= 0.205132E-06)
> WARNING!
> -> Atoms    49 and    57 too close to each other! (dist= 0.205132E-06)
> WARNING!
> -> Atoms    53 and    61 too close to each other! (dist= 0.205132E-06)
>        iSCC Total electronic   Diff electronic  SCC error
> ERROR!
>
> I've tried to fix it by modifying the geometry as described in the 
> tutorial but the error keeps occurring there. I have attached my 
> dftb_pin.hsd file with this mail.
> Any suggestions or pointers are most welcome.
>
> -- 
> Best Regards
> Mahdi Abedini
> Aerospace Engineering (Space Engineering)
> ARI M.Sc Student
> Tehran
> Iran
> abedini at sun.ari.ac.ir <mailto:abedini at sun.ari.ac.ir>
>
>
>
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-- 
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/

phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770

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