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

[Mahdi Abedini]

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
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