[QE-users] Best way to batch process xsf files

[Matic]

Hi Chris,
>
> I have been using XCrySDen for years now and I find it very convenient 
> for most cases but sometimes I would like to just render a bunch of 
> xsf files (molecular orbitals) by orienting the cell in a way, setting 
> an Isovalue and then writing out raster images.

You can save a specific orientation by using the "Save Current State and 
Structure" option, this will create and *xcrysden file with the all the 
state information; other *xsf files can then be opened in this state by 
specifying them the STRUCTURE-PART of the file. Delete everything 
between set xsfStructure {} and in the specify the name of your xsf file in

::scripting::open --xsf your-xsf-file.xsf

in order to change this line automatically a simple shell script should 
do the trick.

There is a new version of xcrysden in preparation in which this will be 
even simpler and everything will be done via the command line:

xcrysden --xsf your-xsf-file.xsf --script your-state.xcrysden --print 
output.png

> Ideally this can be done remotely (because the xsf files are large and 
> opening them remotely is a hassle) and without display. I do not see 
> how xcrysden can be used to do that, is there any better tool out there?

This will remain an issue however, because xcrysden still requires a 
window to print the structure. I guess you could run it on a cluster 
with X-forwarding and take a (coffee) break while the structures are 
being printed.

I hope this helps in any way,

Best Regards,

Matic

-- 
Matic Poberznik
J. Stefan Institute, Jamova 39, Ljubljana, Slovenia