[DFTB-Plus-User] MD in liquid water

[Christopher Mark Maupin]

DEar Paulo Cesar Piquini,
  I have conducted several liquid water simulations and have not seen 
this issue.  Can you please attach your input file and the output file.

Best wishes,

Mark

Paulo Cesar Piquini wrote:
> Dear users of DFTB+
>
> I am a new user of DFTB+ and Iam having difficulties to make the SCC 
> cycle to converge when I simulate a liquid water at 300 K.
> Have someone already performed similar calculations successfully?
>
> Thanks
> Paulo Piquini
>
> -- 
> Paulo Cesar Piquini
> Departamento de Física
> Universidade Federal de Santa Maria
> 97105-900
> Santa Maria, RS
> Brasil
> Fax: 55 55 3220-8032
> e-mail: ppiquini at gmail.com <mailto:ppiquini at gmail.com>; 
> ppiquini at smail.ufsm.br <mailto:ppiquini at smail.ufsm.br>
> http://w3.ufsm.br/piquini
>
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