[Pw_forum] Compatibility between XCrySDen and Quantum ESPRESSO

Eric Germaneau germaneau at gucas.ac.cn
Thu Jun 16 12:59:47 CEST 2011

Dear Izaak,

First of all this is not the right place to post such request.
You's better make a post to XcrySDen mailing list.
Then, the problem does not come from QE but rather the version of 
XcrySDen you use.
I use the last release and I don't have any trouble.
It makes sence to update XcrySDen when you update QE since it adapts 
according to  QE features.
Hope it help.


On 06/15/2011 01:22 PM, Izaak Williamson wrote:
> 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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/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049

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