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NEB and Vasp
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Topic: NEB and Vasp (Read 5374 times)
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markmick
Heavy QuantumATK user
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NEB and Vasp
«
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
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Anders Blom
QuantumATK Staff
Supreme QuantumATK Wizard
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Re: NEB and Vasp
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Reply #1 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
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markmick
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Re: NEB and Vasp
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Reply #2 on:
November 8, 2015, 16:58 »
The problem was that both cells have to be exactly the same. Now it works!
Thanks.
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