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

[Tone Kokalj]

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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