[Pw_forum] for q2r.x errors

[ma Yanming]

Dear Tone,

Thanks for your information.

Best Wishes!

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6





>From: Tone Kokalj <Tone.Kokalj at ijs.si>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] for q2r.x errors
>Date: Fri, 29 Aug 2003 05:03:02 +0200
>
>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                                                               |
>+------------------------------------------------------------------------+
>!!! *** please, do not send me attachments in any Microsoft format *** !!!
><< pwi2xsf.sh >>

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