[Pw_forum] Compatibility between XCrySDen and Quantum ESPRESSO
izaakw89 at yahoo.com
Wed Jun 15 19:22:20 CEST 2011
I use XCrySDen frequently to view my structures built with Quantum ESPRESSO.
When I open old relax output files in XCrySDen that were produced with
espresso-3.2.3, I can view "latest coordinates" or "all coordinates as
animation" with no troubles. When I was using espresso-4.1.3, there must have
been a certain line (or lack of a line) in the output files that made them not
work in XCrySDen. Specifically, when I open these outputs in XCrySDen, only the
"view initial coordinates" button works. By viewing "optimized coordinates" I
get an error that reads:
ERROR: while executing exec sh ../XCrySDen-1.4.1bin-static/scripts/pwo2xsf.sh
--optcoor ../relax.out > pwo2xsf.xsf.
and when I click on "Error Info" it says:
Child process exited abnormally
The "view latest coordinates" option produces a blank window and the "view all
coordinates as animation" option only shows one slide (the initial structure). I
think these errors were caused by a change that was made in the wording of the
output files with the update of espresso-4.1.3 because when I compiled
espresso-4.2.1, I did not have any of these problems. Now I am using the most
recent version, espresso-4.3.1, and I am getting the same errors that I did with
What, in the code, is causing these problems to arise? Should I try updating my
version of XCrySDen (from 1.4.1)? Any incite on the matter would be much
Thanks in advance.
Boise State University
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users