[xcrysden] reg: conversion .xyz into .xsf

[Tone Kokalj]

On Sat, 2014-01-18 at 21:50 +0530, Dr. Amar Bahadur wrote:
> Dear all, 
>              How can I convert .xyz file into .xsf file?

You don't need to convert, just use:

xcrysden --xyz file.xyz

But if you want to convert, then you can do it manually by a
text-editor; delete the first two lines of XYZ file and add an "ATOMS"
first line. Example:

water.xyz::

3
Water molecule
  H     -0.772   0.161    0.115
  O     -0.000  -0.322   -0.230
  H      0.772   0.161    0.115

water.xsf::

ATOMS
  H     -0.772   0.161    0.115
  O     -0.000  -0.322   -0.230
  H      0.772   0.161    0.115

Regards,

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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