QuantumATK Forum
Welcome,
Guest
. Please
login
or
register
.
Did you miss your
activation email
?
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
News:
QuantumATK W-2024.09 version released on Sep 9, 2024
Home
Help
Search
Login
Register
QuantumATK Forum
»
QuantumATK
»
Scripts, Tutorials and Applications
»
NEB and Vasp
« previous
next »
Print
Pages: [
1
]
Go Down
Author
Topic: NEB and Vasp (Read 5377 times)
0 Members and 1 Guest are viewing this topic.
markmick
Heavy QuantumATK user
Posts: 36
Country:
Reputation: 0
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
Logged
Anders Blom
QuantumATK Staff
Supreme QuantumATK Wizard
Posts: 5574
Country:
Reputation: 96
Re: NEB and Vasp
«
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
Logged
markmick
Heavy QuantumATK user
Posts: 36
Country:
Reputation: 0
Re: NEB and Vasp
«
Reply #2 on:
November 8, 2015, 16:58 »
The problem was that both cells have to be exactly the same. Now it works!
Thanks.
Logged
Print
Pages: [
1
]
Go Up
« previous
next »
QuantumATK Forum
»
QuantumATK
»
Scripts, Tutorials and Applications
»
NEB and Vasp