[DFTB-Plus-User] SCC convergence and KPointsAndWeights

[jsxz]

Hello Ben,

Thank you for your reply!

Although all structures consist only of the element carbon and little charge polarization is expected, yet I want to invoke the self-consistent-charge methodology to prevent unwanted zwitterionic electronic states that can appear in the noncharge-consistent variant of DFTB when a multitude of dangling bonds with similar energies is created.


Moreover, the Fermi-Dirac smearing at various electronic temperatures can be approximately include the effect of electronic excitations and improve convergence in the iterative self-consistent-charge scheme.
However, as you said, the electronic temperature will effect the results. The CNT to be calculated is metallic tube.

I have optimised the structure before starting the MD, and the K-points is 1*1*9. Whether the K-points in the MD is the same as that before starting the MD?  Because the structure is changing during the molecular dynamics process, whether the K-points should be changing for every step?

 

Thanks a lot for your help!

Kind regards,

Xiaobao Zhang
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