[xcrysden] how to display the output file of pwscf

[Tone Kokalj]

On Sat, 2005-10-29 at 07:20 +0000, sun jason wrote:
> Dear all,
> 
> I've install xcrysden and it can display the input file of pwscf properly. 
> but I can not use it to open a output file of pwscf. neither the output 
> file of scf calculation and relax calculation. the error message said:
> 
> error: while executing exec.sh
> /home/sun/XCrysden-1.4.1bin-static/script/pwo2xsf.sh -- optcoor
> /home/sun/esppresso/examples/example06/results/alas.scf.out  > pwo2xsf.xsf

It is likely that the problem is caused by locales. Some locales uses
a comma (,) instead of dot (.) character for the decimal dilimiter
character. You can try to execute the command manually, i.e.:

/home/sun/XCrysden-1.4.1bin-static/script/pwo2xsf.sh --optcoor pwscf.out

What is the output? Are there some nan-s or numbers with commas. If this
is so then execute in the shell (for Bourne shells such as bash):

LANG=C 
LC_ALL=C
export LANG LC_ALL

and retry the above pwo2xsf.sh command. Does this fix your problem. If
so put these lines at the beggining of the pwo2xsf.sh script. In the
incoming 1.5 version of xcrysden, all the scripts are patched so that
locales is set to "C".

Regards, Tone