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
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