[xcrysden] << Reading XYZ file >>

[Giovanni Cantele]

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
Research Group: http://www.nanomat.unina.it
Skype contact: giocan74