[Pw_forum] processing large charge_density and spin_density xml files

[Paolo Giannozzi]

On Jan 15, 2007, at 4:13 , stewart at cnf.cornell.edu wrote:

> [...] I am running into insufficient virtual memory complaints when
> running pp.x, even when I run the parallel version.

this is very strange: pp.x shouldn't require more memory than the scf
calculation. Actually it should require much less memory. Try to locate
where it complains.

> Does anyone know if it is possible to read the xml files directly with
> some visualization packages (XCrysDens). The xml files are fairly
> large (58 MB)

58 Mb doesn't look to me that large

> Is it always necessary to run pp.x and then generate plot output?

as of now, it is. In the future, it would be highly desirable to be
able to parse directly the xml file with a browser and a web
application, but this is not going to happen soon enough to
solve your problem

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy