[xcrysden] Error: while executing exec sh

[Izaak Williamson]

As posted January of 2009:

>Managed to launch it on Windows machine remotely via CygWin. It starts no prob 
>but can't seem to display/open anything. In particular, I tried opening every 
>single file on espresso 4.0.4 output example 8 with calculate DOS (I chose 
>display optimized coordinates), it always gives the same error of
>
>Error: while executing exec sh /share/apps/xcrysden-1.6/ scripts/pwo2xsf.sh 
>--optcoor /share/apps/espresso-4.0.4/ examples/example08/reference/ ni.dos.out > 
>pwo2xsf.xsf
>
>no luck with other coordinate type or any other example either
>
>Jonas
I received the same error message that Mr. Jonas Baltrusaitis has reported. I am 
using XCrySDen on linux and every one of my recent output files from a 'relax' 
calculation reported this same error when I attempted to "Display Optimized 
Coordinates" on XCrySDen. Then I noticed in the output file, there were no 
CELL_PARAMETERS listed so after manually putting them in and entering the 
following into the heading of the pwo2xsf.sh script:

LANG=C
LC_ALL=C
export LANG LC_ALL

the error goes away. However, when I try to select  "reduce dimension to 2D" and 
"Display Optimized Coordinates",  nothing is displayed and in the terminal it 
says:
 
Number of Atoms:  0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 0; periodic(dim) = 0

Some of the older output files display the optimized coordinates correctly and 
in the terminal it reads this same thing but with sInfo(dim) = 2. Is that the 
only problem keeping my new files from working properly? How might I go about 
fixing this?

Thanks,

Izaak Williamson
Research Assistant
Physics Department
Boise State University


      
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