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NEB calculation

Posted: Mon May 12, 2014 6:42 pm
by jedidi
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

Posted: Tue May 13, 2014 1:59 pm
by admin
please check whether the geometries of the images are reasonable.