Question on exporting atomic coordinates

Hi,
If I have a unit cell set in the newest version, how can I export my
structure in fractional coordniates instead of cartesian.

I tried setting the coordinates to fractional, but it still exports files
in the latter format.

Thanks,
Max

What format are you attempting to use for exporting? The standard .xyz format is in Cartesian coordinates.

I’d suggest exporting to .fract or .cif or another format relevant to your needs. What program are you using for solid-state calculations? There’s an ABINIT extension and another one in progress for Quantum Espresso.

Hope that helps,
-Geoff


Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/

On Oct 10, 2014, at 7:15 PM, Maxwell Wesley Terban mwt2115@columbia.edu wrote:

Hi,
If I have a unit cell set in the newest version, how can I export my structure in fractional coordniates instead of cartesian.

I tried setting the coordinates to fractional, but it still exports files in the latter format.

Thanks,
Max

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