i want to calculate the barrier of H2O dissociation on metals.
but calculation became divergence
here is my settings.
IDIPOL = 3
IMAGES = 3
SPRING = -5
LCLIMB = .TRUE.
ENCUT = 400
PREC = Normal
EDIFF = 2E-04
IBRION = 3
POTIM = 0.01
ISIF = 2
EDIFFG = -.03
please, check my settings
thank you
<span class='smallblacktext'>[ Edited ]</span>
my NEB calculation is not converging
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jhk0522
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my NEB calculation is not converging
Last edited by jhk0522 on Sat May 18, 2013 3:43 pm, edited 1 time in total.
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support_vasp
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Re: my NEB calculation is not converging
Hi,
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