[Pw_forum] Compatibility between XCrySDen and Quantum ESPRESSO

[Izaak Williamson]

Hello everyone,


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 
4.1.3.

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 
appreciated.

Thanks in advance.

 -- 
Izaak Williamson
Research Assistant
Physics Department
Boise State University
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