My Community

does anyone know of a program one can use to make slabs for various surface calculations? If it included a way to do different surface coverages and even steps that would be brilliant... if there isn't one, do you feel there should be one or that VASP users should each make their own scripts to build supercells on their own? Just curious where the community is on this...

Thanks!
Jason

I guess what I mean is: does a tool exist that can take in the primitive lattice vectors and basis for a crystal and then also take in the miller index for the surface you want to expose to vacuum and then also take in the number of atomic layers and the coverage you want (surface 50% covered with atom X vs 100% covered, for example) and then you hit enter and program spits out the coordinates you would need for your POSCAR file.

check out this module, it does what you are requesting.
https://wiki.fysik.dtu.dk/ase/python.html
you have to write the scripts to generate the coordinates yourself but there are so many numerous examples included with the source tree and there are step by step examples on the site regarding how to set up surface slab structures. You can even run this to do relaxations, I run it straight from my laptop configured with mpi on two processors and it never takes more than 30 mins or so to converge. Granted, I am using pretty good structures to begin with, and am just playing around to learn, but I suggest doing this first before installing it on your cluster. Currently there is not VASP support, although the project says it is "in the works" I have seen no word yet on the mailing list. It is a really great tool though, you should give it a try.

@panda I might understand you incorrectly, but I want to point out that the ASE module has had support to use VASP as a calculator for quite some while. There are several PhD students in our group that has been using it for over one year and it works good for them (at least for basic calculations).

Cheers,
/Dan

<span class='smallblacktext'>[ Edited Wed Jan 20 2010, 08:24PM ]</span>