[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 75, Issue 6

[Argo Nurbawono]

try to put some smearing by setting temperature > 0K.

eg. in the Hamiltonian

Filling = Fermi {Temperature [Kelvin] = 100.0E0}

-- 
Regards,

Argo Nurbawono.

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On Fri, 2014-04-18 at 12:00 +0200, dftb-plus-user-request at dftb-plus.info
wrote:

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> Today's Topics:
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>    1. SCC does not converge (Yang Yang)
> 
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> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Thu, 17 Apr 2014 11:18:11 -0500
> From: Yang Yang <sheep0930 at gmail.com>
> To: dftb-plus-user at dftb-plus.info
> Subject: [DFTB-Plus-User] SCC does not converge
> Message-ID:
> 	<CABJTk63n+3K6wr7ua7TkZiCLMAqJQBS14vjjLYgu0J+iu+g8cw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear Sir/Madam,
> 
> I always encounter the problem that the scc dos not converge for more than
> 800 steps. For a very simple case like a bare edge (9,0) carbon nanotube,
> when I try to relax the structure it never converged. Could anyone help me
> with that?
> 
> Best,
> Yang
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