[Pw_forum] Restart point

Paolo Giannozzi giannozz at nest.sns.it
Thu Dec 2 09:06:01 CET 2004

On Thursday 02 December 2004 08:04, Sergey Lisenkov wrote:

> I performed geometry relaxation of a cluster. After that I increased 
> the cut-off energy and specified the type of calculation "restart".

presently you cannot do this

> But the code was stopped with error "error in reading prefix.rho" file.
> I switched again to "from_scratch" and put "startingpot='file'", but 
> got the same error.

because the problem is the same: the charge density and the potential
are written to file in real space, and can be read only with the same 
real-space grid. If you increase the cutoff the real-space grid changes
as well. 


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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