Dear Mark,<br><br>attached you will see the input and the output files of one of my tests.<br>I played with some variables as timestep and others but the result was similar or worst.<br>As you will see, the SCC cycle does not achieve convergence. If one increases the number of iterations, it goes well until some cycle and then the problem appears again.<br>
Thanks<br><br>Yours<br>Paulo<br><br><div class="gmail_quote">On Tue, Oct 6, 2009 at 12:19 PM, Christopher Mark Maupin <span dir="ltr"><<a href="mailto:cmaupin@hec.utah.edu">cmaupin@hec.utah.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">DEar Paulo Cesar Piquini,<br>
I have conducted several liquid water simulations and have not seen<br>
this issue. Can you please attach your input file and the output file.<br>
<br>
Best wishes,<br>
<br>
Mark<br>
<div class="im"><br>
Paulo Cesar Piquini wrote:<br>
> Dear users of DFTB+<br>
><br>
> I am a new user of DFTB+ and Iam having difficulties to make the SCC<br>
> cycle to converge when I simulate a liquid water at 300 K.<br>
> Have someone already performed similar calculations successfully?<br>
><br>
> Thanks<br>
> Paulo Piquini<br>
><br>
> --<br>
> Paulo Cesar Piquini<br>
> Departamento de Física<br>
> Universidade Federal de Santa Maria<br>
> 97105-900<br>
> Santa Maria, RS<br>
> Brasil<br>
> Fax: 55 55 3220-8032<br>
</div>> e-mail: <a href="mailto:ppiquini@gmail.com">ppiquini@gmail.com</a> <mailto:<a href="mailto:ppiquini@gmail.com">ppiquini@gmail.com</a>>;<br>
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<div class="im">> <a href="http://w3.ufsm.br/piquini" target="_blank">http://w3.ufsm.br/piquini</a><br>
><br>
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</blockquote></div><br><br clear="all"><br>-- <br>Paulo Cesar Piquini<br>Departamento de Física<br>Universidade Federal de Santa Maria<br>97105-900<br>Santa Maria, RS<br>Brasil<br>Fax: 55 55 3220-8032<br>e-mail: <a href="mailto:ppiquini@gmail.com">ppiquini@gmail.com</a>; <a href="mailto:ppiquini@smail.ufsm.br">ppiquini@smail.ufsm.br</a><br>
<a href="http://w3.ufsm.br/piquini">http://w3.ufsm.br/piquini</a><br><br>