Hi everyone,
I am performing NEB calculation for the dissociation of CH4 on PtP2(100) surface. Calculation takes too much steps without converging. In fact, the geometries are changing (CH4 changes orientation and the first layer is deformed).
I started with INCAR :
EDIFFG=-0.03
IBRION=3
POTIM=0
IOPT=2
ICHAIN=0
LCLIMB=.FALSE.
IMAGES=8
Please help!!!!
NEB calculation
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jedidi
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NEB calculation
Last edited by jedidi on Mon May 12, 2014 6:42 pm, edited 1 time in total.
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admin
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NEB calculation
please check whether the geometries of the images are reasonable.
Last edited by admin on Tue May 13, 2014 1:59 pm, edited 1 time in total.