In the vasp guide, http://cms.mpi.univie.ac.at/vasp/guide/node140.html, it says that SPRING=0 is the NEB method, but this webpage, http://theory.cm.utexas.edu/vasp/neb/, says that negative value for SPRING turns on nudging. Which is right?
How can one specify cNEB? LCLIMB=.TRUE. is that enough? I've done both NEB and cNEB calculations now, and there are no difference. Is cNEB a default in NEB-calculations in vasp now?
<span class='smallblacktext'>[ Edited ]</span>
How to specify NEB and cNEB?
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rogerwol
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How to specify NEB and cNEB?
Last edited by rogerwol on Fri May 31, 2013 2:47 pm, edited 1 time in total.
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kambiz
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How to specify NEB and cNEB?
Hi,
I dont think VASP supports CL-NEB. Why dont you use VASP TST tools?
http://theory.cm.utexas.edu/vasp/neb/
SPRING tag refers to the spring force between images and negative value turns on nudging.
Cheers
I dont think VASP supports CL-NEB. Why dont you use VASP TST tools?
http://theory.cm.utexas.edu/vasp/neb/
SPRING tag refers to the spring force between images and negative value turns on nudging.
Cheers
Last edited by kambiz on Wed Jun 05, 2013 1:27 am, edited 1 time in total.