[DFTB-Plus-User] MD in liquid water

Paulo Cesar Piquini ppiquini at gmail.com
Wed Oct 7 07:18:11 CEST 2009


Dear Mark,

attached you will see the input and the output files of one of my tests.
I played with some variables as timestep and others but the result was
similar or worst.
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.
Thanks

Yours
Paulo

On Tue, Oct 6, 2009 at 12:19 PM, Christopher Mark Maupin <
cmaupin at hec.utah.edu> wrote:

> 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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> > DFTB-Plus-User at dftb-plus.info
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> >
>
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-- 
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; ppiquini at smail.ufsm.br
http://w3.ufsm.br/piquini
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