[xcrysden] has anyone compiled xcrysden on AIX ?

[Oliver Albertini]

Dear Tone,

Part of the problem is that I don't have the W2k executables installed
locally. However, the latest release (13.1) includes a python script
prepare_xsf_lapw which can calculate the slices and build a *.xsf  file.
Since I am still using 12.1, it required me to compile auxil.f and
str2xcr.f from xcrysden into an executable and place it into my path. I am
under the impression that this would be done automatically with version
13.1. In any case, it works quite well.

Thanks,

Oliver


On Wed, Aug 7, 2013 at 9:04 AM, Tone Kokalj <tone.kokalj at ijs.si> wrote:

> On Fri, 2013-08-02 at 11:52 -0700, Oliver Albertini wrote:
> > Dear Tone,
> >
> >
> > Thanks for your response and for creating an awesome program.
> >
> >
> > The AIX server in question is not a 'super' computer, it is a single
> > node with 16 processors which I use to run WIEN2k. I use it remotely.
> >
> >
> > I do have xcrysden installed locally and have been using it quite a
> > bit to create 2d density plots. I run lapw5 on the server and scp the
> > *.rho, *.struct and *.output5 files to my local computer. However, now
> > I need to make 3d plots, and from what I can tell, xcrysden runs 'x
> > lapw5' for a number of 'slices', then puts them together to make the
> > 3d plot.
> >
> >
> > So what do I need to "calculate and render density" locally? Do I need
> > to have lapw5 locally?
>
> If you have the Wien2K installed locally, try to cd via the NFS to the
> pertinent directory on your AIX machine and start xcrysden therein ...
>
> 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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