[Pw_forum] XYZ format

[Paolo Giannozzi]

Carlo Nervi has kindly provided an updated version
of his cif converter (PW/tools/cif2qe.sh, can be
downloaded here:
http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F%
2Acheckout%2A%2Ftrunk%2Fespresso%2FPW%2Ftools%2Fcif2qe.sh&revision=10517
It works with gnu awk v.4 and later, provided no occurrences 
of "_atom*" cards following the list of atomic positions are
present (just remove them in case)

P.

On Thu, 2013-10-10 at 11:49 -0700, Saleem Ayaz wrote:
> Dear users
> 
> When I make structure file for QE calculation I convert cif file to
> XYZ format and take the atomic positions from there but these atomic
> positions are not look to be in angstrom. for example some atomic
> positions of amino acid.   The correct atomic positions of first C
> atom are 0.442, 0.612, 0.803 (Ang) .  Can I use these positions?
>  ATOMIC_POSITIONS {?}
> C 11.861079793 2.966803800 8.127280110
> O 12.509781978 3.985469800 7.796265486
> O 11.516617567 2.651456000 9.302285237
> C 11.377184932 2.032458000 7.026801667
> H 11.452545578 1.096162600 7.340394469
> N 12.229684621 2.211333800 5.820824411
> H 13.094780045 2.076324000 6.097637810
> H 12.186990774 3.124234000 5.410443708
> H 11.963240449 1.545058000 5.294298226
> ...........
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222