[xcrysden] << Reading XYZ file >>

[I. Camps]

Thanks you! It works like a charm.

[]'s,

Camps
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On Tue, Sep 15, 2009 at 1:13 PM, Giovanni Cantele <
Giovanni.Cantele at na.infn.it> wrote:

> I. Camps wrote:
> > Hello all!
> >
> > I would like to know which is the file format for reading XYZ
> > coordinates from a file.
> >
> > I used the same format that works with PWgui without success.
> >
> > Here is the PWgui format:
> >
> > 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
> > Fe -2.81310 3.80800 2.81310
> > Fe -3.80800 0.60610 0.60610
> > Fe -1.60100 1.60100 3.80800
> > Fe -0.60610 2.81310 1.60100
> >
> no success because this format is not XYZ. An XYZ files has the
> following format
>
>
> N
>
> symbol1  x1  y1  z1
> ...
> simbolN  xN  yN  zN
>
>
> where N=number of atoms. Please consider that, if I'm not wrong, the
> blank line betwee N and the atomic symbol/position lines is mandatory.
>
> So, what works in your case is:
>
> 8
>
> 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
> Fe -2.81310 3.80800 2.81310
> Fe -3.80800 0.60610 0.60610
> Fe -1.60100 1.60100 3.80800
>
>
>
> If you put this in a file, let's say myfile.xyz, the command "xcrysden
> --xyz myfile.xyz" should propertly work.
>
> Hope this helps,
>
>    Giovanni
>
> --
>
>
>
> Dr. Giovanni Cantele
> Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
> Universita' di Napoli "Federico II"
> Complesso Universitario di Monte S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> Phone: +39 081 676910
> Fax:   +39 081 676346
> E-mail: giovanni.cantele at cnr.it
>        giovanni.cantele at na.infn.it
> Web: http://people.na.infn.it/~cantele<http://people.na.infn.it/%7Ecantele>
> Research Group: http://www.nanomat.unina.it
> Skype contact: giocan74
>
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