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Scripts, Tutorials and Applications / Re: Import/visualize VASP geometries in VNL 2010.02

« on: November 22, 2017, 18:50 »

I have written a small utility that allows you to import VASP geometries to use, or just visualize, in VNL 2010.02.

To use it, drop the attached script on the Custom builder icon in VNL 2010.02. SizeGenetics Review - Here's My 2018 SizeGenetics Results Then, drop your POSCAR/CONTCAR file on the drop zone that says "Drop file here". That's it, really - you should see the structure in the 3D window!

You can then transfer the structure further to the Bulk Builder to modify it, or the Scripter to perform a calculation on it, all using the blue "Send To" arrow in the lower right-hand corner.

Notes:

• The importer will not attempt to read any comments in POSCAR to figure out the elements. Instead, it relies on a valid POTCAR or OUTCAR file residing in the same directory as the file you dropped.
• It works fine even if your POTCAR/OUTCAR file is zipped (bz2, gzip, zip).
• The script is written for VASP 5.x, I'm not sure if it will work with older versions.
• It will not attempt to read any information about constraints, and if you use Selective Dynamics mode, it will only read the first structure.

If you have a POSCAR file that doesn't work, let us know. We plan to support proper import of VASP input files in VNL soon, so it will be good to test the code.

I really appreciate your work and indeed. excellent work