[Pw_forum] Different behavior in relax tasks (Marino Vetuschi Zuccolini)

[Marino Vetuschi Zuccolini]

Davide,
thanks for the suggestion. Now it works.

m.


On 11 Oct 2007, at 16:46, Davide Ceresoli wrote:

> Marino Vetuschi Zuccolini wrote:
>> Hi Cesar,
>>
>>> Hi Marino,
>>>
>>> please, send your input file.
>>
> Hi all,
>     yesterday I run into the same problem. It's a bug in the  
> variable cell
> routines (vsinit and vcmove). Try to put movable atoms first:
>
> ATOMIC_POSITIONS  crystal
> O    0.24410   0.24410   0.24410
> Si   0.12500   0.12500   0.12500 0 0 0
> Mg   0.50000   0.50000   0.50000 0 0 0
>
> Best regards,
>      Davide
>
>
> -- 
> +----------------------------------------------------------+
>    Davide Ceresoli <ceresoli at sissa.it>
>    Scuola Internazionale Superiore di Studi Avanzati (SISSA)
>    via Beirut 2-4
>    I-34014 Trieste, Italy
>    Phone: +39-040-3787-448  Fax: +39-040-3787-528
>    Mobile: +39-347-1001570
>    Skype: dceresoli
>    Homepage: http://people.sissa.it/~ceresoli
> +----------------------------------------------------------+
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



*******************************************************
Marino Vetuschi Zuccolini
zucco at dipteris.unige.it
Researcher / Geochemist
Laboratory of Geochemistry

DIPartimento per lo studio della TErra e delle sue RISorse -  
Università  di Genova
Tel. ++39 010 3538136 Fax. ++39 010 352169
Corso Europa 26, 16132 - Genova - Italy