[Pw_forum] Restart point
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
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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