Dear Christopher and Ben,<br><br>I implemented the suggested changes in my input file and it works!<br>That is great<br>Thanks a lot.<br>Do you guys really think there is a bug in the parser?<br><br>Yours<br>Paulo Piquini<br>
<br><div class="gmail_quote">On Wed, Oct 7, 2009 at 12:20 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;">
Paulo,<br>
I agree with Ben that having N terms in the file may be an issue. I<br>
took you file and striped out all the carbons leaving just the water. I<br>
then ran the code (with the H and O *.skf files) and the system did not<br>
converge. I then noticed you had your Filling = Fermi {<br>
Temperature[Kelvin] = 0}. I changed this this to be in agreement with<br>
the system temp of 300.0 K. The system then converged in 28 cycles the<br>
first step, and 10 - 12 cycles for the next few steps.<br>
When I had question about this issue it was suggested that I use the<br>
same electronic temperature as MD temp in addition to<br>
AdaptFillingTemperature = Yes.<br>
I sure hope this helps<br>
<br>
Best wishes,<br>
<font color="#888888"><br>
Mark<br>
</font><div><div></div><div class="h5">> Hello Paulo,<br>
><br>
> the problem seems to be set of by the nitrogen atoms in the<br>
> input. Your structure doesn't actually have any N atoms, but there are<br>
> several places where there are settings for these, which when commented<br>
> out/removed should cure the problem:<br>
><br>
> TypeNames = {"O" "H" "C"}# "N"}<br>
><br>
> # N-H = "N-H.skf"<br>
> # H-N = "H-N.skf"<br>
> # C-N = "C-N.skf"<br>
> # N-C = "C-N.skf"<br>
> # N-N = "N-N.skf"<br>
> # O-N = "O-N.skf"<br>
> # N-O = "O-N.skf"<br>
><br>
> # N = "p"<br>
><br>
> it looks like you have found a bug in the parsing of the input in<br>
> this case.<br>
><br>
> Regards<br>
><br>
> Ben<br>
><br>
> Paulo Cesar Piquini wrote:<br>
><br>
>> 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<br>
>> similar or worst.<br>
>> As you will see, the SCC cycle does not achieve convergence. If one<br>
>> increases the number of iterations, it goes well until some cycle and<br>
>> then the problem appears again.<br>
>> Thanks<br>
>><br>
>> Yours<br>
>> Paulo<br>
>><br>
>> On Tue, Oct 6, 2009 at 12:19 PM, Christopher Mark Maupin<br>
>> <<a href="mailto:cmaupin@hec.utah.edu">cmaupin@hec.utah.edu</a> <mailto:<a href="mailto:cmaupin@hec.utah.edu">cmaupin@hec.utah.edu</a>>> wrote:<br>
>><br>
>> 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>
>><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>
>> > e-mail: <a href="mailto:ppiquini@gmail.com">ppiquini@gmail.com</a> <mailto:<a href="mailto:ppiquini@gmail.com">ppiquini@gmail.com</a>><br>
>> <mailto:<a href="mailto:ppiquini@gmail.com">ppiquini@gmail.com</a> <mailto:<a href="mailto:ppiquini@gmail.com">ppiquini@gmail.com</a>>>;<br>
>> > <a href="mailto:ppiquini@smail.ufsm.br">ppiquini@smail.ufsm.br</a> <mailto:<a href="mailto:ppiquini@smail.ufsm.br">ppiquini@smail.ufsm.br</a>><br>
>> <mailto:<a href="mailto:ppiquini@smail.ufsm.br">ppiquini@smail.ufsm.br</a> <mailto:<a href="mailto:ppiquini@smail.ufsm.br">ppiquini@smail.ufsm.br</a>>><br>
>> > <a href="http://w3.ufsm.br/piquini" target="_blank">http://w3.ufsm.br/piquini</a><br>
>> ><br>
>> ><br>
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>> --<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> <mailto:<a href="mailto:ppiquini@gmail.com">ppiquini@gmail.com</a>>;<br>
>> <a href="mailto:ppiquini@smail.ufsm.br">ppiquini@smail.ufsm.br</a> <mailto:<a href="mailto:ppiquini@smail.ufsm.br">ppiquini@smail.ufsm.br</a>><br>
>> <a href="http://w3.ufsm.br/piquini" target="_blank">http://w3.ufsm.br/piquini</a><br>
>><br>
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><br>
><br>
<br>
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</div></div></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>