[Pw_forum] Xcrysden display incorrect structure (when using angstrom units)

[Tone Kokalj]

On Mon, 2014-06-02 at 14:38 +0530, Surender wrote:
> Thank you Giovanni, may I ask one more question. Earlier version (I don't
> remember exactly which one) of XCrysDen  used to work from command line
> using  xcrysden --pwi pwscf.in but XCrysDen-1.5.53 simply ignores all the
> command line options and just show the main window, 

This shouldn't happen (the handling of command line options didn't
change). It is the first time somebody reported this. Which version do
you use: your compiled source, precompiled package from
www.xcrysden.org , or the Ubuntu/Debian provided package?

As for the parsing of CELL_PARAMETERS {unit} syntax, Paolo was right.
XCrysden does not yet "speak" the new "dialect" of QE. If you find this
annoying, consider compiling the attached corrected source files.
Compile them as:

gfortran pwi2xsf.f pwLatgen.f pwError.f -o pwi2xsf

and then put the so created "pwi2xsf" binary to a proper place,
which should be either $XCRYSDEN_TOPDIR/bin/ (if you installed one of
the xcrysden's tarballs from www.xcrysden.org) or the /usr/lib/xcrysden/
if you are using the Ubuntu/Debian provided xcrysden.

Regards,
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html
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