[Pw_forum] << Importing atomic coordinates in PWgui >>

[I. Camps]

Thank you!

This input works:

ATOMIC_POSITIONS angstroms
ATOMIC_POSITIONS angstroms
Si -0.69570 3.71840 3.71840
Si -1.51140 0.69570 1.51140
Si -3.71840 1.51140 2.90270
Si -2.90270 2.90270 0.69570
Si -2.81310 3.80800 2.81310
Si -3.80800 0.60610 0.60610
Si -1.60100 1.60100 3.80800
Si -0.60610 2.81310 1.60100

[]'s,

Camps
___
Samuel Goldwyn<http://www.brainyquote.com/quotes/authors/s/samuel_goldwyn.html>
- "I'm willing to admit that I may not always be right, but I am never
wrong."

On Tue, Sep 15, 2009 at 5:05 AM, Tone Kokalj <tone.kokalj at ijs.si> wrote:

> On Tue, 2009-09-15 at 09:53 +0200, Lorenzo Paulatto wrote:
> > In data 14 settembre 2009 alle ore 19:01:17, I. Camps
> > <i_camps at yahoo.com.br> ha scritto:
> > > Well, my questions is: which is the format for the file with the atomic
> > > coordinates to be imported in PWgui?
> >
> >
> > Dear I.,
> > after a couple of tries I could have it load the coordinates from another
> > pw input file. I don't know if it's the only option.
>
>
> Correct!
>
> Looking into the source files, one finds:
>
>
> ------------------------------------------------------------------------
> #  ::pwscf::pwLoadAtomCoord --
> #
> # This function loads atomic coordinates from file. It supposes the
> # PWSCF syntax, i.e., searches for ATOMIC_POSTIONS keyword. This means
> # that atomic coordinates can be extracted from PWSCF's input file.
> #
> ------------------------------------------------------------------------
>
> This simply means that the XYZ --> PWgui conversion is very easy: strip
> the first two lines from XYZ file, and decorate the so obtained
> coordinates with "ATOMIC_POSITIONS angstroms".
>
> Regards, Tone
>
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
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>
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