QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: markmick on November 4, 2015, 23:39

Title: NEB and Vasp
Post by: markmick on November 4, 2015, 23:39

I have successfully  run the Platinum NEB tutorial, but it uses a local calculator, rather than generating vasp files.  Is there a way to re-direct the Job Manager to produce vasp files? 

Thanks,
Mark

Title: Re: NEB and Vasp
Post by: Anders Blom on November 5, 2015, 00:04

Have a look at http://quantumwise.com/publications/tutorials/item/524-using-vnl-to-work-with-nudged-elastic-band-calculations-in-vasp

Title: Re: NEB and Vasp
Post by: markmick on November 8, 2015, 16:58

The problem was that both cells have to be exactly the same.  Now it works! 

Thanks.