[Pw_forum] Temperature Control AND RDF

Paolo Giannozzi giannozz at nest.sns.it
Wed Aug 4 11:08:13 CEST 2004

On Tuesday 03 August 2004 22:46, Timothy A.V. Teatro wrote:

> [...] tests I have run, combining temperature scaling and restarting
> have not gone well. The first part runs fine. But when I start again,
> the system usually blows up, and the particles go flying out of the
> system. 

could you please provide a job showing such behaviour?

If you need sophisticated dynamics, you might find convenient to use
the FPMD or the CP code: http://www.democritos.it/scientific.php .
Installation and input data are basically the same as for PWscf.

> I would also like to know if it is possible to get PWscf to create data
> for a plot of the radial distribution function?

it is definitely possible, but presently it is not implemented


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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