my NEB calculation is not converging
Posted: Sat May 18, 2013 3:43 pm
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>
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>