Author Topic: Export POSCAR: Cartesian and Direct  (Read 4545 times)

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Offline markmick

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Export POSCAR: Cartesian and Direct
« on: August 10, 2016, 00:34 »
When I export a periodic slab to a poscar file, I get Direct coordinates, despite setting the Lattice Parameters and Coordinate List to Cartesian.  Why does it only come out Direct?

Thanks,
Mark

Offline Umberto Martinez

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Re: Export POSCAR: Cartesian and Direct
« Reply #1 on: August 10, 2016, 14:09 »
Hi Mark,

by following the instruction reported in How to write an AddOns for VNL  you should be able to write this functionality yourself. :)
In this case, I made the effort and you can find the plugin attached to this post.
Simply save the file, extract it, and copy the POSCARCartesianExporter folder in the ~/QuantumWise/VNL-ATK-2016/lib/python2.7/site-packages/AddOns/ folder (~/QuantumWise/VNL-ATK-2016 is your installation directory).

Now, in the Builder when you right click on the stash item to export, you will have the "POSCAR Cartesian" option in the file list.

Hope this help.