QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: markmick on November 5, 2015, 22:14

Title: MoS2 2H-1T NEB transition
Post by: markmick on November 5, 2015, 22:14

I successfully worked through the Platinum NEB tutorial, and want to apply NEB to a MoS2 2H-1T transition.  I can do this using ase-python, but unclear how to configure the 2H and 1T slabs using VNL.  Any suggestions?  I'm still learning how to use VNL after having worked with ase-python.

Thanks,
Mark

Title: Re: MoS2 2H-1T NEB transition
Post by: ams_nanolab on November 6, 2015, 06:12

2H and 1T are different polytypes of MoS2, to configure slabs you can download unit cell  .cif files from the internet (have to do a little bit of googling though), or if you know the coordinates you can start with the MoS2 available in the crystal cupboard and apply transformations and translations in the builder.

Title: Re: MoS2 2H-1T NEB transition
Post by: Anders Blom on November 6, 2015, 11:12

If you have the models in ASE Python already you can import them in the Builder, but probably it's just as easy to build them in VNL from scratch. Note that the NEB calculation must not change the cell size or shape.

Title: Re: MoS2 2H-1T NEB transition
Post by: zh on November 7, 2015, 04:13

What you want to do is the solid state nudged elastic band. This technique has not yet been implemented in the current version of ATK. You could refer to:
http://theory.cm.utexas.edu/tsase/ssneb.html.