QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: Anders Blom on April 22, 2010, 15:26

Title: Export geometries to VASP
Post by: Anders Blom on April 22, 2010, 15:26

As a follow-up to my VASP importer (http://quantumwise.com/forum/index.php?topic=612.0), I would like to share with the community a VASP exporter.

Update: Scroll down to the last post in this thread to download the latest version of the script.

It's really simple to use: drop the attached file on the "Custom" builder icon in VNL2010.02, then drop your geometry (must be a bulk configuration) on the drop zone, and the resulting POSCAR data will be written in the Log panel.

The first line (the comment line) contains the element ordering; use this to create your POTCAR file (which for obvious reasons VNL cannot generate).

Thus, now you can build a very complex system, using the nice GUI tools in VNL, and then export the geometry to run it with VASP! (Of course, we'd prefer that you would run the system with ATK, but we understand why VASP is useful too ;) )

As always, feedback is very welcome! Would you like an option to write Cartesian coordinates (right now it writes only "direct")? Other features?

Title: Re: Export geometries to VASP
Post by: gellen on June 7, 2010, 16:43

Thank you for your script. It will be perfect if you also give out an option to write poscar in Cartesian coordinates ^_^

Title: Re: Export geometries to VASP
Post by: Anders Blom on June 7, 2010, 23:13

Like this? :)

I also corrected a minor mistake in the original version; the keyword "text" for configurations is new, it is not supported in the publicly available version 2010.02, but it will be supported in the next release.

Title: Re: Export geometries to VASP
Post by: Anders Blom on November 5, 2010, 12:23

Here is an updated version of the VASP exporter, with some corrections (earlier versions would sometimes get the element count line wrong).