[Pw_forum] for q2r.x errors

[Tone Kokalj]

On Fri, Aug 29, 2003 at 07:23:33AM +0800, ma Yanming wrote:
> Dear Paolo
> 
> >PWscf just checks that the input makes sense. In the forthcoming
> >new version, 
> 
> I am just wondering when the new version will come out.
> 
> >there is an auxiliary code to calculate distances
> >and angles between atom. This is what I use to verify my input
> >data.
> 
> That will be great if we can test what we input.
> One thing I am interested in is the very useful software "Xcrysden". 
> Xcrysden can monitor the input structure for WIEN2K and CRYSTAL. It seems 
> that Xcrysden also tried to connect with PWSCF. I tried to use this 
> function, but the connection is not good. The needed input sturcture file 
> is the structure file for old version. 

Indeed, there are some problems in the PWscf-input --> XSF filter,
which were solved and will be incorporated in the incoming version
0.9.5. I am attaching the corrected "pwi2xsf.sh" filter. Use it for
the PWscf-input to XSF conversion, then you can load the XSF file as
"xcrysden --xsf myfile.xsf". I hope this solves your problem.

(I guess the filter of the 0.9.3 version should work if you use a
lowercase letters for the namelist (i.e. &system, &end, ibrav, celldm,
nat).)

> It will be great if Xcryden can visualize the pwscf structure and
> provide K path for bandstructure as it does for WIEN2k.

You can select the k-path by using the Tools->"k-path Selection". Then
you can save this path in kind of general k-path file, where the
coordinates of the selected k-path points will be printed. You can use
this info and make a script that will convert that to a format
suitable for PWSCF.

Regards, Tone

-- 
+------------------------------------------------------------------------+
| Anton Kokalj                                 Email: Tone.Kokalj at ijs.si |
| Department of Physical and Organic Chemistry Phone: x 386 1 477 3523   |
| Jozef Stefan Institute                         Fax: x 386 1 477 3811   |
| Jamova 39, SI-1000 Ljubljana                                           |
| SLOVENIA                                                               |
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